 Entering Gaussian System, Link 0=g09
 Input=val_SS_Trans_Neu_CuCl_H2O.com
 Output=val_SS_Trans_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-29575.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     29577.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                11-Jun-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Jun 11 14:18:21 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -------------------------
 Val_SS_Trans_Neu_CuCl_H2O
 -------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.97796   0.1981   -0.71406 
 C                     4.02138   0.54561   0.37723 
 C                     5.06678  -0.53587   0.61939 
 H                     4.63769  -1.45152   1.00978 
 H                     5.7815   -0.17155   1.34962 
 H                     5.60942  -0.77515  -0.29012 
 C                     4.70979   1.86166   0.02209 
 H                     4.01192   2.67131  -0.16622 
 H                     5.3256    1.73861  -0.86489 
 H                     5.35316   2.16947   0.83932 
 C                     2.47553  -1.22627  -0.61511 
 O                     1.42114  -1.5297   -0.10131 
 N                     1.82199   1.117    -0.63559 
 H                     2.0021    1.83398   0.0489 
 H                     1.68268   1.59115  -1.51424 
 Cu                    0.07942   0.30037   0.01472 
 H                    -4.34829   0.57202   1.21876 
 H                    -3.54628  -1.63287   2.00314 
 H                    -4.06475  -2.37585   0.49369 
 C                    -4.25613  -1.56007   1.18725 
 C                    -4.21355  -0.2101    0.47408 
 H                    -5.27597  -0.94783  -1.25553 
 C                    -5.36522  -0.14449  -0.52761 
 H                    -5.40413   0.79542  -1.05978 
 O                    -3.56603   2.19905  -0.89017 
 C                    -2.84904   0.01797  -0.2144 
 H                    -5.24519  -1.71096   1.60661 
 N                    -1.69289  -0.48955   0.53903 
 C                    -2.53485   1.4622   -0.56724 
 O                    -1.40769   1.89497  -0.57899 
 H                    -3.27062   3.08122  -1.12845 
 H                    -6.30809  -0.2756   -0.00645 
 O                    -0.79683  -3.27062   0.46098 
 O                    -0.32869  -0.3574   -2.08638 
 Cl                    0.51876   1.00226   2.24845 
 H                    -0.21262  -1.24452  -2.41722 
 H                    -1.02815  -4.05997  -0.01893 
 H                     0.0958   -3.04478   0.19937 
 H                    -0.4333    0.21227  -2.84459 
 H                     3.45785   0.68052   1.29903 
 H                     3.4525    0.28601  -1.68403 
 O                     3.28379  -2.09723  -1.15693 
 H                     2.94132  -2.98814  -1.05075 
 H                    -2.85146  -0.50235  -1.16998 
 H                    -1.7842   -0.25456   1.51674 
 H                    -1.64559  -1.50257   0.48441 
 
 Add virtual bond connecting atoms O12        and H38        Dist= 3.85D+00.
 Add virtual bond connecting atoms H46        and O33        Dist= 3.71D+00.
 Add virtual bond connecting atoms O34        and Cu16       Dist= 4.23D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     46 NQM=       46 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          16          16          35           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  15.9949146  15.9949146  34.9688527   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           0           3           1           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   0.0000000   0.8218740   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   8.0000000   8.0000000  17.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        41          42          43          44          45          46
 IAtWgt=           1          16           1           1           1           1
 AtmWgt=   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Fri Jun 11 14:18:21 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5493         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5136         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4788         calculate D2E/DX2 analytically  !
 ! R4    R(1,41)                 1.0834         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5235         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5271         calculate D2E/DX2 analytically  !
 ! R7    R(2,40)                 1.0888         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0839         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0848         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0858         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0854         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0868         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0847         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2115         calculate D2E/DX2 analytically  !
 ! R15   R(11,42)                1.3059         calculate D2E/DX2 analytically  !
 ! R16   R(12,38)                2.0353         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0075         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0081         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.0313         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.01           calculate D2E/DX2 analytically  !
 ! R21   R(16,34)                2.2392         calculate D2E/DX2 analytically  !
 ! R22   R(16,35)                2.3823         calculate D2E/DX2 analytically  !
 ! R23   R(17,21)                1.0883         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.0839         calculate D2E/DX2 analytically  !
 ! R25   R(19,20)                1.0877         calculate D2E/DX2 analytically  !
 ! R26   R(20,21)                1.5274         calculate D2E/DX2 analytically  !
 ! R27   R(20,27)                1.0848         calculate D2E/DX2 analytically  !
 ! R28   R(21,23)                1.5278         calculate D2E/DX2 analytically  !
 ! R29   R(21,26)                1.5453         calculate D2E/DX2 analytically  !
 ! R30   R(22,23)                1.0877         calculate D2E/DX2 analytically  !
 ! R31   R(23,24)                1.0808         calculate D2E/DX2 analytically  !
 ! R32   R(23,32)                1.0853         calculate D2E/DX2 analytically  !
 ! R33   R(25,29)                1.3079         calculate D2E/DX2 analytically  !
 ! R34   R(25,31)                0.9604         calculate D2E/DX2 analytically  !
 ! R35   R(26,28)                1.4703         calculate D2E/DX2 analytically  !
 ! R36   R(26,29)                1.5195         calculate D2E/DX2 analytically  !
 ! R37   R(26,44)                1.0881         calculate D2E/DX2 analytically  !
 ! R38   R(28,45)                1.0097         calculate D2E/DX2 analytically  !
 ! R39   R(28,46)                1.0156         calculate D2E/DX2 analytically  !
 ! R40   R(29,30)                1.2074         calculate D2E/DX2 analytically  !
 ! R41   R(33,37)                0.9523         calculate D2E/DX2 analytically  !
 ! R42   R(33,38)                0.9572         calculate D2E/DX2 analytically  !
 ! R43   R(33,46)                1.9614         calculate D2E/DX2 analytically  !
 ! R44   R(34,36)                0.9539         calculate D2E/DX2 analytically  !
 ! R45   R(34,39)                0.9541         calculate D2E/DX2 analytically  !
 ! R46   R(42,43)                0.9604         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             112.866          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             110.469          calculate D2E/DX2 analytically  !
 ! A3    A(2,1,41)             108.5079         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            108.7718         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,41)            106.2764         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,41)            109.8455         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              114.5104         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              109.4566         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,40)             105.9949         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              109.84           calculate D2E/DX2 analytically  !
 ! A11   A(3,2,40)             107.9706         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,40)             108.8701         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              112.6599         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              108.7042         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.4824         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.5825         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.2626         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              107.9747         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              113.1648         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              110.3447         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.6781         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              107.8905         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.4812         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             108.1162         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            123.5243         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,42)            113.2683         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,42)           123.2004         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,38)           144.6674         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            109.7863         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            110.7344         calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            115.961          calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           106.3884         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           102.8244         calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           110.4608         calculate D2E/DX2 analytically  !
 ! A35   A(13,16,34)            88.513          calculate D2E/DX2 analytically  !
 ! A36   A(13,16,35)            91.3479         calculate D2E/DX2 analytically  !
 ! A37   A(28,16,34)            88.2017         calculate D2E/DX2 analytically  !
 ! A38   A(28,16,35)            91.9376         calculate D2E/DX2 analytically  !
 ! A39   A(18,20,19)           108.3221         calculate D2E/DX2 analytically  !
 ! A40   A(18,20,21)           113.1152         calculate D2E/DX2 analytically  !
 ! A41   A(18,20,27)           107.2628         calculate D2E/DX2 analytically  !
 ! A42   A(19,20,21)           111.1159         calculate D2E/DX2 analytically  !
 ! A43   A(19,20,27)           107.6123         calculate D2E/DX2 analytically  !
 ! A44   A(21,20,27)           109.1988         calculate D2E/DX2 analytically  !
 ! A45   A(17,21,20)           108.1946         calculate D2E/DX2 analytically  !
 ! A46   A(17,21,23)           108.9323         calculate D2E/DX2 analytically  !
 ! A47   A(17,21,26)           107.9456         calculate D2E/DX2 analytically  !
 ! A48   A(20,21,23)           108.8499         calculate D2E/DX2 analytically  !
 ! A49   A(20,21,26)           111.2905         calculate D2E/DX2 analytically  !
 ! A50   A(23,21,26)           111.5419         calculate D2E/DX2 analytically  !
 ! A51   A(21,23,22)           110.1942         calculate D2E/DX2 analytically  !
 ! A52   A(21,23,24)           112.7879         calculate D2E/DX2 analytically  !
 ! A53   A(21,23,32)           109.5648         calculate D2E/DX2 analytically  !
 ! A54   A(22,23,24)           108.4035         calculate D2E/DX2 analytically  !
 ! A55   A(22,23,32)           107.6641         calculate D2E/DX2 analytically  !
 ! A56   A(24,23,32)           108.0727         calculate D2E/DX2 analytically  !
 ! A57   A(29,25,31)           109.6487         calculate D2E/DX2 analytically  !
 ! A58   A(21,26,28)           114.5245         calculate D2E/DX2 analytically  !
 ! A59   A(21,26,29)           115.2333         calculate D2E/DX2 analytically  !
 ! A60   A(21,26,44)           108.5872         calculate D2E/DX2 analytically  !
 ! A61   A(28,26,29)           106.5265         calculate D2E/DX2 analytically  !
 ! A62   A(28,26,44)           106.6616         calculate D2E/DX2 analytically  !
 ! A63   A(29,26,44)           104.5388         calculate D2E/DX2 analytically  !
 ! A64   A(16,28,26)           115.0889         calculate D2E/DX2 analytically  !
 ! A65   A(16,28,45)           103.9382         calculate D2E/DX2 analytically  !
 ! A66   A(16,28,46)           109.6889         calculate D2E/DX2 analytically  !
 ! A67   A(26,28,45)           110.1664         calculate D2E/DX2 analytically  !
 ! A68   A(26,28,46)           110.6925         calculate D2E/DX2 analytically  !
 ! A69   A(45,28,46)           106.7636         calculate D2E/DX2 analytically  !
 ! A70   A(25,29,26)           115.4533         calculate D2E/DX2 analytically  !
 ! A71   A(25,29,30)           122.1189         calculate D2E/DX2 analytically  !
 ! A72   A(26,29,30)           122.4074         calculate D2E/DX2 analytically  !
 ! A73   A(37,33,38)           106.5196         calculate D2E/DX2 analytically  !
 ! A74   A(37,33,46)           130.3974         calculate D2E/DX2 analytically  !
 ! A75   A(38,33,46)           101.1944         calculate D2E/DX2 analytically  !
 ! A76   A(16,34,36)           125.2021         calculate D2E/DX2 analytically  !
 ! A77   A(16,34,39)           126.1757         calculate D2E/DX2 analytically  !
 ! A78   A(36,34,39)           107.0374         calculate D2E/DX2 analytically  !
 ! A79   A(12,38,33)           145.4124         calculate D2E/DX2 analytically  !
 ! A80   A(11,42,43)           110.6168         calculate D2E/DX2 analytically  !
 ! A81   A(28,46,33)           156.9186         calculate D2E/DX2 analytically  !
 ! A82   L(13,16,28,35,-1)     183.2855         calculate D2E/DX2 analytically  !
 ! A83   L(34,16,35,28,-1)     180.1393         calculate D2E/DX2 analytically  !
 ! A84   L(13,16,28,35,-2)     178.2997         calculate D2E/DX2 analytically  !
 ! A85   L(34,16,35,28,-2)     179.9963         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            43.1328         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           166.9586         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,40)          -75.7775         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           165.1514         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -71.0227         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,40)           46.2412         calculate D2E/DX2 analytically  !
 ! D7    D(41,1,2,3)           -74.3792         calculate D2E/DX2 analytically  !
 ! D8    D(41,1,2,7)            49.4467         calculate D2E/DX2 analytically  !
 ! D9    D(41,1,2,40)          166.7106         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)           99.6656         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,42)          -81.2685         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)         -23.3031         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,42)         155.7628         calculate D2E/DX2 analytically  !
 ! D14   D(41,1,11,12)        -141.5169         calculate D2E/DX2 analytically  !
 ! D15   D(41,1,11,42)          37.549          calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)            5.8566         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)          123.0376         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)         -110.0895         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         130.2543         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)        -112.5647         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          14.3082         calculate D2E/DX2 analytically  !
 ! D22   D(41,1,13,14)        -113.8092         calculate D2E/DX2 analytically  !
 ! D23   D(41,1,13,15)           3.3718         calculate D2E/DX2 analytically  !
 ! D24   D(41,1,13,16)         130.2447         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -64.4438         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)            176.4163         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             57.5105         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            171.9355         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             52.7956         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -66.1102         calculate D2E/DX2 analytically  !
 ! D31   D(40,2,3,4)            53.3482         calculate D2E/DX2 analytically  !
 ! D32   D(40,2,3,5)           -65.7917         calculate D2E/DX2 analytically  !
 ! D33   D(40,2,3,6)           175.3024         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             53.228          calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -67.771          calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           173.2291         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)            179.7556         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             58.7566         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -60.2432         calculate D2E/DX2 analytically  !
 ! D40   D(40,2,7,8)           -62.2132         calculate D2E/DX2 analytically  !
 ! D41   D(40,2,7,9)           176.7878         calculate D2E/DX2 analytically  !
 ! D42   D(40,2,7,10)           57.7879         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,38)         170.6814         calculate D2E/DX2 analytically  !
 ! D44   D(42,11,12,38)         -8.293          calculate D2E/DX2 analytically  !
 ! D45   D(1,11,42,43)         178.3787         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,42,43)         -2.5519         calculate D2E/DX2 analytically  !
 ! D47   D(11,12,38,33)       -163.6188         calculate D2E/DX2 analytically  !
 ! D48   D(1,13,16,34)         -84.9896         calculate D2E/DX2 analytically  !
 ! D49   D(1,13,16,35)          95.0025         calculate D2E/DX2 analytically  !
 ! D50   D(14,13,16,34)        155.2103         calculate D2E/DX2 analytically  !
 ! D51   D(14,13,16,35)        -24.7976         calculate D2E/DX2 analytically  !
 ! D52   D(15,13,16,34)         42.02           calculate D2E/DX2 analytically  !
 ! D53   D(15,13,16,35)       -137.9879         calculate D2E/DX2 analytically  !
 ! D54   D(1,13,28,26)        -139.4968         calculate D2E/DX2 analytically  !
 ! D55   D(1,13,28,45)          99.8025         calculate D2E/DX2 analytically  !
 ! D56   D(1,13,28,46)         -14.9711         calculate D2E/DX2 analytically  !
 ! D57   D(14,13,28,26)         99.5128         calculate D2E/DX2 analytically  !
 ! D58   D(14,13,28,45)        -21.1879         calculate D2E/DX2 analytically  !
 ! D59   D(14,13,28,46)       -135.9616         calculate D2E/DX2 analytically  !
 ! D60   D(15,13,28,26)        -13.4954         calculate D2E/DX2 analytically  !
 ! D61   D(15,13,28,45)       -134.1961         calculate D2E/DX2 analytically  !
 ! D62   D(15,13,28,46)        111.0302         calculate D2E/DX2 analytically  !
 ! D63   D(34,16,28,26)        -55.7514         calculate D2E/DX2 analytically  !
 ! D64   D(34,16,28,45)       -176.3095         calculate D2E/DX2 analytically  !
 ! D65   D(34,16,28,46)         69.8348         calculate D2E/DX2 analytically  !
 ! D66   D(35,16,28,26)        124.2523         calculate D2E/DX2 analytically  !
 ! D67   D(35,16,28,45)          3.6942         calculate D2E/DX2 analytically  !
 ! D68   D(35,16,28,46)       -110.1615         calculate D2E/DX2 analytically  !
 ! D69   D(13,16,34,36)        102.2579         calculate D2E/DX2 analytically  !
 ! D70   D(13,16,34,39)        -61.4984         calculate D2E/DX2 analytically  !
 ! D71   D(28,16,34,36)        -79.4427         calculate D2E/DX2 analytically  !
 ! D72   D(28,16,34,39)        116.8011         calculate D2E/DX2 analytically  !
 ! D73   D(18,20,21,17)        -54.4267         calculate D2E/DX2 analytically  !
 ! D74   D(18,20,21,23)       -172.6619         calculate D2E/DX2 analytically  !
 ! D75   D(18,20,21,26)         64.0087         calculate D2E/DX2 analytically  !
 ! D76   D(19,20,21,17)       -176.5164         calculate D2E/DX2 analytically  !
 ! D77   D(19,20,21,23)         65.2484         calculate D2E/DX2 analytically  !
 ! D78   D(19,20,21,26)        -58.0809         calculate D2E/DX2 analytically  !
 ! D79   D(27,20,21,17)         64.9333         calculate D2E/DX2 analytically  !
 ! D80   D(27,20,21,23)        -53.3019         calculate D2E/DX2 analytically  !
 ! D81   D(27,20,21,26)       -176.6312         calculate D2E/DX2 analytically  !
 ! D82   D(17,21,23,22)       -177.3636         calculate D2E/DX2 analytically  !
 ! D83   D(17,21,23,24)         61.3452         calculate D2E/DX2 analytically  !
 ! D84   D(17,21,23,32)        -59.0799         calculate D2E/DX2 analytically  !
 ! D85   D(20,21,23,22)        -59.5944         calculate D2E/DX2 analytically  !
 ! D86   D(20,21,23,24)        179.1144         calculate D2E/DX2 analytically  !
 ! D87   D(20,21,23,32)         58.6894         calculate D2E/DX2 analytically  !
 ! D88   D(26,21,23,22)         63.5846         calculate D2E/DX2 analytically  !
 ! D89   D(26,21,23,24)        -57.7066         calculate D2E/DX2 analytically  !
 ! D90   D(26,21,23,32)       -178.1317         calculate D2E/DX2 analytically  !
 ! D91   D(17,21,26,28)         81.1534         calculate D2E/DX2 analytically  !
 ! D92   D(17,21,26,29)        -42.9483         calculate D2E/DX2 analytically  !
 ! D93   D(17,21,26,44)       -159.7737         calculate D2E/DX2 analytically  !
 ! D94   D(20,21,26,28)        -37.4316         calculate D2E/DX2 analytically  !
 ! D95   D(20,21,26,29)       -161.5334         calculate D2E/DX2 analytically  !
 ! D96   D(20,21,26,44)         81.6413         calculate D2E/DX2 analytically  !
 ! D97   D(23,21,26,28)       -159.2096         calculate D2E/DX2 analytically  !
 ! D98   D(23,21,26,29)         76.6886         calculate D2E/DX2 analytically  !
 ! D99   D(23,21,26,44)        -40.1367         calculate D2E/DX2 analytically  !
 ! D100  D(31,25,29,26)       -177.8629         calculate D2E/DX2 analytically  !
 ! D101  D(31,25,29,30)          0.5289         calculate D2E/DX2 analytically  !
 ! D102  D(21,26,28,16)       -160.5296         calculate D2E/DX2 analytically  !
 ! D103  D(21,26,28,45)        -43.4459         calculate D2E/DX2 analytically  !
 ! D104  D(21,26,28,46)         74.4049         calculate D2E/DX2 analytically  !
 ! D105  D(29,26,28,16)        -31.9101         calculate D2E/DX2 analytically  !
 ! D106  D(29,26,28,45)         85.1736         calculate D2E/DX2 analytically  !
 ! D107  D(29,26,28,46)       -156.9756         calculate D2E/DX2 analytically  !
 ! D108  D(44,26,28,16)         79.321          calculate D2E/DX2 analytically  !
 ! D109  D(44,26,28,45)       -163.5953         calculate D2E/DX2 analytically  !
 ! D110  D(44,26,28,46)        -45.7445         calculate D2E/DX2 analytically  !
 ! D111  D(21,26,29,25)        -32.8387         calculate D2E/DX2 analytically  !
 ! D112  D(21,26,29,30)        148.7746         calculate D2E/DX2 analytically  !
 ! D113  D(28,26,29,25)       -161.0438         calculate D2E/DX2 analytically  !
 ! D114  D(28,26,29,30)         20.5696         calculate D2E/DX2 analytically  !
 ! D115  D(44,26,29,25)         86.2555         calculate D2E/DX2 analytically  !
 ! D116  D(44,26,29,30)        -92.1311         calculate D2E/DX2 analytically  !
 ! D117  D(16,28,46,33)         22.7623         calculate D2E/DX2 analytically  !
 ! D118  D(26,28,46,33)        150.8284         calculate D2E/DX2 analytically  !
 ! D119  D(45,28,46,33)        -89.2605         calculate D2E/DX2 analytically  !
 ! D120  D(37,33,38,12)        149.0321         calculate D2E/DX2 analytically  !
 ! D121  D(46,33,38,12)         10.6324         calculate D2E/DX2 analytically  !
 ! D122  D(37,33,46,28)       -145.6038         calculate D2E/DX2 analytically  !
 ! D123  D(38,33,46,28)        -22.304          calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    264 maximum allowed number of steps=    276.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jun 11 14:18:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.977961    0.198101   -0.714058
      2          6           0        4.021380    0.545610    0.377225
      3          6           0        5.066778   -0.535870    0.619392
      4          1           0        4.637685   -1.451518    1.009781
      5          1           0        5.781498   -0.171546    1.349618
      6          1           0        5.609423   -0.775145   -0.290120
      7          6           0        4.709788    1.861655    0.022087
      8          1           0        4.011923    2.671311   -0.166219
      9          1           0        5.325602    1.738607   -0.864892
     10          1           0        5.353156    2.169473    0.839317
     11          6           0        2.475530   -1.226274   -0.615111
     12          8           0        1.421138   -1.529703   -0.101305
     13          7           0        1.821987    1.117000   -0.635585
     14          1           0        2.002105    1.833981    0.048899
     15          1           0        1.682676    1.591152   -1.514244
     16         29           0        0.079419    0.300367    0.014715
     17          1           0       -4.348288    0.572020    1.218757
     18          1           0       -3.546275   -1.632869    2.003145
     19          1           0       -4.064750   -2.375854    0.493687
     20          6           0       -4.256126   -1.560065    1.187249
     21          6           0       -4.213551   -0.210101    0.474083
     22          1           0       -5.275965   -0.947827   -1.255534
     23          6           0       -5.365220   -0.144494   -0.527612
     24          1           0       -5.404133    0.795420   -1.059781
     25          8           0       -3.566034    2.199046   -0.890170
     26          6           0       -2.849040    0.017968   -0.214400
     27          1           0       -5.245192   -1.710955    1.606612
     28          7           0       -1.692887   -0.489546    0.539029
     29          6           0       -2.534850    1.462200   -0.567237
     30          8           0       -1.407691    1.894974   -0.578990
     31          1           0       -3.270617    3.081218   -1.128449
     32          1           0       -6.308089   -0.275597   -0.006449
     33          8           0       -0.796826   -3.270617    0.460984
     34          8           0       -0.328688   -0.357397   -2.086381
     35         17           0        0.518755    1.002261    2.248448
     36          1           0       -0.212623   -1.244516   -2.417218
     37          1           0       -1.028146   -4.059970   -0.018933
     38          1           0        0.095804   -3.044783    0.199373
     39          1           0       -0.433297    0.212270   -2.844585
     40          1           0        3.457848    0.680522    1.299026
     41          1           0        3.452496    0.286005   -1.684025
     42          8           0        3.283789   -2.097229   -1.156933
     43          1           0        2.941320   -2.988137   -1.050746
     44          1           0       -2.851462   -0.502346   -1.169984
     45          1           0       -1.784197   -0.254564    1.516740
     46          1           0       -1.645592   -1.502573    0.484412
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.549317   0.000000
     3  C    2.584562   1.523516   0.000000
     4  H    2.906466   2.183685   1.083944   0.000000
     5  H    3.500745   2.134918   1.084798   1.749893   0.000000
     6  H    2.837521   2.170627   1.085785   1.758266   1.755757
     7  C    2.511682   1.527090   2.496466   3.458013   2.654206
     8  H    2.736051   2.194089   3.466398   4.332698   3.675730
     9  H    2.811997   2.160345   2.728248   3.763579   2.959828
    10  H    3.455551   2.150369   2.729333   3.694933   2.433979
    11  C    1.513629   2.552245   2.952155   2.714023   3.987736
    12  O    2.405093   3.361127   3.846791   3.403939   4.791921
    13  N    1.478786   2.487891   3.851703   4.151225   4.612928
    14  H    2.051951   2.417678   3.915849   4.320194   4.471892
    15  H    2.063650   3.184392   4.530869   4.935648   5.301806
    16  Cu   2.990504   3.966184   5.093003   4.983678   5.875234
    17  H    7.586140   8.411909   9.498954   9.213365  10.157883
    18  H    7.300774   8.041069   8.792205   8.246021   9.464138
    19  H    7.594977   8.598489   9.315908   8.766591  10.126213
    20  C    7.683627   8.579459   9.396168   8.896244  10.134508
    21  C    7.300421   8.270101   9.287182   8.953908  10.033397
    22  H    8.350667   9.557033  10.519382  10.181641  11.386699
    23  C    8.352293   9.455328  10.502161  10.204411  11.303718
    24  H    8.410459   9.537698  10.687934  10.496186  11.482969
    25  O    6.845339   7.868227   9.180631   9.178095   9.900137
    26  C    5.851158   6.916003   7.978855   7.727164   8.773155
    27  H    8.755013   9.616280  10.425553   9.904281  11.136594
    28  N    4.884660   5.809525   6.760301   6.420525   7.524933
    29  C    5.657790   6.687025   7.948907   7.900759   8.689367
    30  O    4.704420   5.675380   7.018823   7.090118   7.724925
    31  H    6.894114   7.865722   9.254752   9.362637   9.932879
    32  H    9.325011  10.369162  11.395044  11.055563  12.165848
    33  O    5.259443   6.147008   6.471923   5.757101   7.325862
    34  O    3.622951   5.080144   6.038552   5.953837   7.012489
    35  Cl   3.933295   3.997298   5.069929   4.951859   5.466460
    36  H    3.893806   5.379614   6.131497   5.942446   7.160294
    37  H    5.887551   6.845876   7.069288   6.321702   7.960152
    38  H    4.433676   5.322847   5.584053   4.880977   6.473459
    39  H    4.021943   5.507751   6.542910   6.583250   7.507485
    40  H    2.124977   1.088801   2.128419   2.453828   2.475465
    41  H    1.083396   2.154014   2.930378   3.417638   3.851830
    42  O    2.357585   3.143609   2.961794   2.635266   4.028598
    43  H    3.204187   3.961439   3.649732   3.079712   4.664927
    44  H    5.889029   7.122361   8.117975   7.857457   8.999212
    45  H    5.278211   5.970218   6.915217   6.552120   7.567996
    46  H    5.070095   6.026700   6.782967   6.305410   7.594859
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.803485   0.000000
     8  H    3.800713   1.085365   0.000000
     9  H    2.594199   1.086784   1.756085   0.000000
    10  H    3.164186   1.084684   1.749814   1.758048   0.000000
    11  C    3.182832   3.864354   4.213452   4.120172   4.682648
    12  O    4.259899   4.725648   4.936081   5.148762   5.479912
    13  N    4.247850   3.053922   2.726171   3.565711   3.968903
    14  H    4.464887   2.707957   2.187868   3.448151   3.459315
    15  H    4.745227   3.405421   2.899880   3.703284   4.398423
    16  Cu   5.641861   4.886511   4.595509   5.510415   5.655601
    17  H   10.161081   9.227346   8.730310   9.964269   9.839403
    18  H    9.477424   9.181441   8.964288   9.914771   9.747419
    19  H    9.836984   9.755583   9.546832  10.341820  10.463098
    20  C   10.006387   9.667129   9.386003  10.339344  10.313526
    21  C    9.868845   9.171829   8.739047   9.827805   9.864971
    22  H   10.929479  10.451831  10.027444  10.943617  11.273162
    23  C   10.995313  10.287497   9.797458  10.860640  11.050182
    24  H   11.151568  10.227350   9.642589  10.772873  11.009717
    25  O    9.664103   8.332783   7.627095   8.903585   9.085370
    26  C    8.495902   7.784021   7.356315   8.379052   8.544900
    27  H   11.058752  10.694666  10.394295  11.390764  11.312446
    28  N    7.354780   6.840294   6.559973   7.496322   7.537060
    29  C    8.450544   7.279536   6.669558   7.870941   8.043586
    30  O    7.513513   6.147028   5.490473   6.741174   6.913465
    31  H    9.717481   8.154626   7.357262   8.704427   8.892291
    32  H   11.931350  11.223292  10.733706  11.837935  11.944803
    33  O    6.916037   7.540268   7.669678   8.020873   8.219489
    34  O    6.217896   5.895428   5.630364   6.152744   6.872273
    35  Cl   5.959732   4.822862   4.562737   5.774155   5.169088
    36  H    6.216195   6.310993   6.184455   6.479250   7.296454
    37  H    7.410866   8.245678   8.410359   8.643452   8.958994
    38  H    5.982546   6.737463   6.938543   7.166887   7.432210
    39  H    6.634361   6.114704   5.742866   6.278042   7.133359
    40  H    3.045263   2.143129   2.533216   3.048047   2.453671
    41  H    2.778731   2.640885   2.882079   2.507899   3.677936
    42  O    2.812089   4.369934   4.924497   4.355218   5.145099
    43  H    3.548895   5.272469   5.827343   5.297306   5.999186
    44  H    8.510884   8.011369   7.627955   8.484063   8.859552
    45  H    7.628982   6.991725   6.707317   7.758488   7.568135
    46  H    7.332414   7.205736   7.060602   7.805345   7.911533
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.211531   0.000000
    13  N    2.432791   2.729683   0.000000
    14  H    3.167049   3.416790   1.007483   0.000000
    15  H    3.061854   3.435773   1.008102   1.613821   0.000000
    16  Cu   2.910096   2.272185   2.031335   2.459647   2.564035
    17  H    7.291188   6.280611   6.465901   6.579408   6.699287
    18  H    6.578960   5.395790   6.583533   6.828078   7.078719
    19  H    6.732476   5.582558   6.937504   7.397789   7.266487
    20  C    6.976755   5.821737   6.887152   7.209774   7.245523
    21  C    6.852938   5.815681   6.278557   6.556938   6.477920
    22  H    7.782888   6.820705   7.418138   7.900019   7.411884
    23  C    7.915508   6.939395   7.297874   7.650111   7.325213
    24  H    8.147028   7.273871   7.245700   7.560433   7.145809
    25  O    6.950465   6.276764   5.501491   5.658559   5.320523
    26  C    5.482678   4.543401   4.817028   5.186602   4.970005
    27  H    8.048634   6.884024   7.935351   8.216834   8.284866
    28  N    4.387540   3.345012   4.039189   4.392263   4.465385
    29  C    5.686307   4.981809   4.371025   4.593670   4.324463
    30  O    4.982258   4.467535   3.322539   3.467661   3.243050
    31  H    7.199737   6.657941   5.480482   5.544668   5.186930
    32  H    8.855858   7.830883   8.272441   8.573955   8.343292
    33  O    4.005700   2.875120   5.226072   5.836159   5.803986
    34  O    3.283782   2.894256   2.983967   3.846317   2.858281
    35  Cl   4.122536   3.570221   3.166895   2.780306   3.982381
    36  H    3.236370   2.848501   3.590350   4.523704   3.528248
    37  H    4.545438   3.522503   5.941762   6.627645   6.443577
    38  H    3.103781   2.035285   4.582281   5.240130   5.191006
    39  H    3.937161   3.741522   3.283980   4.115019   2.854552
    40  H    2.874846   3.315752   2.570851   2.238855   3.448909
    41  H    2.093807   3.150907   2.109109   2.739140   2.205560
    42  O    1.305916   2.214928   3.569305   4.307105   4.036755
    43  H    1.873739   2.310719   4.275209   5.034299   4.771677
    44  H    5.404517   4.522460   4.974836   5.522790   5.005962
    45  H    4.861510   3.810278   4.417947   4.566471   4.961123
    46  H    4.274218   3.122280   4.487835   4.962656   4.964185
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.596531   0.000000
    18  H    4.564747   2.473868   0.000000
    19  H    4.956381   3.048948   1.760485   0.000000
    20  C    4.861378   2.134309   1.083917   1.087734   0.000000
    21  C    4.347550   1.088304   2.192614   2.170947   1.527358
    22  H    5.643727   3.048382   3.752346   2.562436   2.717001
    23  C    5.489637   2.144143   3.453774   2.777272   2.484890
    24  H    5.609720   2.521200   4.327787   3.776796   3.451865
    25  O    4.208697   2.776096   4.801587   4.805568   4.350036
    26  C    2.950952   2.146778   2.851124   2.776639   2.536671
    27  H    5.910248   2.483313   1.746326   1.753321   1.084843
    28  N    2.009959   2.939406   2.624094   3.030833   2.852437
    29  C    2.919405   2.696433   4.148409   4.265772   3.895523
    30  O    2.259813   3.691776   4.866892   5.143012   4.813572
    31  H    4.501411   3.600948   5.666170   5.748183   5.279696
    32  H    6.413458   2.461789   3.675360   3.113484   2.699134
    33  O    3.703902   5.287056   3.552457   3.388362   3.926857
    34  O    2.239154   5.286297   5.357604   4.968811   5.252412
    35  Cl   2.382275   4.993343   4.850624   5.958134   5.521879
    36  H    2.895902   5.798607   5.550105   4.959050   5.426018
    37  H    4.498930   5.831857   4.039875   3.509984   4.257259
    38  H    3.350283   5.819825   4.302538   4.224251   4.703146
    39  H    2.906241   5.653965   6.049434   5.570449   5.831885
    40  H    3.634248   7.807303   7.409811   8.159625   8.033562
    41  H    3.776714   8.328276   8.140030   8.266614   8.430602
    42  O    4.170037   8.427182   7.539993   7.536790   7.914168
    43  H    4.487755   8.423998   7.297389   7.200360   7.671456
    44  H    3.261583   3.016759   3.439418   2.783864   2.940816
    45  H    2.457049   2.710461   2.289374   3.278327   2.814841
    46  H    2.539069   3.485364   2.436416   2.571970   2.704103
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159754   0.000000
    23  C    1.527756   1.087741   0.000000
    24  H    2.186618   1.758879   1.080813   0.000000
    25  O    2.843317   3.600023   2.976693   2.318953   0.000000
    26  C    1.545288   2.811883   2.540799   2.801357   2.393292
    27  H    2.144637   2.962295   2.650117   3.662899   4.933721
    28  N    2.536938   4.033476   3.839637   4.240363   3.574887
    29  C    2.588238   3.714256   3.254847   2.986634   1.307887
    30  O    3.662397   4.847966   4.452427   4.172736   2.201758
    31  H    3.780213   4.502308   3.892761   3.127536   0.960352
    32  H    2.149951   1.754248   1.085265   1.753203   3.797853
    33  O    4.587040   5.329585   5.623183   6.330297   6.277845
    34  O    4.655087   5.051184   5.276528   5.305001   4.294966
    35  Cl   5.197395   7.046951   6.606264   6.787324   5.288546
    36  H    5.043517   5.203361   5.597313   5.740710   5.043348
    37  H    5.021092   5.409120   5.865144   6.618719   6.809935
    38  H    5.165407   5.947258   6.225991   6.825096   6.487982
    39  H    5.047997   5.227078   5.460724   5.313643   4.192977
    40  H    7.766859   9.244284   9.047861   9.171253   7.512218
    41  H    7.979463   8.825643   8.903636   8.893203   7.317766
    42  O    7.901365   8.637143   8.889014   9.157338   8.090069
    43  H    7.825265   8.469272   8.795373   9.163077   8.323359
    44  H    2.154913   2.466574   2.619099   2.865741   2.808278
    45  H    2.644026   4.512046   4.124950   4.565618   3.871480
    46  H    2.874892   4.063836   4.087078   4.668183   4.390849
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.470851   0.000000
    28  N    1.470345   3.905182   0.000000
    29  C    1.519544   4.705368   2.396255   0.000000
    30  O    2.394486   5.701403   2.649007   1.207443   0.000000
    31  H    3.224393   5.860412   4.245005   1.864814   2.275868
    32  H    3.477707   2.406651   4.652248   4.191868   5.390091
    33  O    3.934783   4.851079   2.922905   5.145631   5.304529
    34  O    3.161864   6.296215   2.961635   3.238191   2.917130
    35  Cl   4.286782   6.402857   3.168432   4.179011   3.535893
    36  H    3.660187   6.460304   3.391247   4.017646   3.829317
    37  H    4.470284   5.093500   3.674388   5.750231   5.993253
    38  H    4.268929   5.682047   3.137518   5.274555   5.221834
    39  H    3.576512   6.831272   3.678037   3.341431   2.985608
    40  H    6.519683   9.030874   5.336359   6.325060   5.354933
    41  H    6.476187   9.511357   5.658482   6.203141   5.237490
    42  O    6.555457   8.973846   5.498021   6.846447   6.187220
    43  H    6.577569   8.701248   5.499656   7.073028   6.556007
    44  H    1.088059   3.860073   2.064748   2.079180   2.860226
    45  H    2.050612   3.756014   1.009689   2.802449   3.025616
    46  H    2.061230   3.776225   1.015600   3.269040   3.568017
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.664046   0.000000
    33  O    6.999410   6.289885   0.000000
    34  O    4.625652   6.331354   3.898086   0.000000
    35  Cl   5.484965   7.302279   4.814901   4.621425   0.000000
    36  H    5.451993   6.626109   3.567972   0.953889   5.229853
    37  H    7.566787   6.496109   0.952317   4.297980   5.758481
    38  H    7.115040   6.980014   0.957199   3.553436   4.555893
    39  H    4.384788   6.542646   4.815542   0.954116   5.241133
    40  H    7.545079   9.899089   5.866521   5.184218   3.105348
    41  H    7.302200   9.919611   5.942000   3.856580   4.958246
    42  O    8.353285   9.830874   4.543777   4.115930   5.371115
    43  H    8.685118   9.695360   4.042135   4.322764   5.716361
    44  H    3.608233   3.654244   3.813779   2.687970   5.030694
    45  H    4.509314   4.773484   3.344562   3.887359   2.723710
    46  H    5.123784   4.846163   1.961360   3.107192   3.751055
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.787299   0.000000
    38  H    3.191024   1.530204   0.000000
    39  H    1.534133   5.156568   4.489323   0.000000
    40  H    5.566740   6.658335   5.137166   5.703489   0.000000
    41  H    4.038956   6.460355   5.090061   4.056072   3.009031
    42  O    3.813179   4.872390   3.591751   4.690275   3.711864
    43  H    3.854195   4.239118   3.108531   4.984827   4.387173
    44  H    3.011624   4.160059   4.126197   3.026960   6.877687
    45  H    4.350388   4.172651   3.613195   4.589556   5.329242
    46  H    3.246452   2.678596   2.343527   3.936060   5.610223
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.446649   0.000000
    43  H    3.373774   0.960353   0.000000
    44  H    6.373823   6.339174   6.304736   0.000000
    45  H    6.161174   6.019005   6.032820   2.901540   0.000000
    46  H    5.821652   5.229381   5.059977   2.278509   1.625558
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.977961   -0.198101   -0.714058
      2          6           0       -4.021380   -0.545610    0.377225
      3          6           0       -5.066778    0.535870    0.619392
      4          1           0       -4.637685    1.451518    1.009781
      5          1           0       -5.781498    0.171546    1.349618
      6          1           0       -5.609423    0.775145   -0.290120
      7          6           0       -4.709788   -1.861655    0.022087
      8          1           0       -4.011923   -2.671311   -0.166219
      9          1           0       -5.325602   -1.738607   -0.864892
     10          1           0       -5.353156   -2.169473    0.839317
     11          6           0       -2.475530    1.226274   -0.615111
     12          8           0       -1.421138    1.529703   -0.101305
     13          7           0       -1.821987   -1.117000   -0.635585
     14          1           0       -2.002105   -1.833981    0.048899
     15          1           0       -1.682676   -1.591152   -1.514244
     16         29           0       -0.079419   -0.300367    0.014715
     17          1           0        4.348288   -0.572020    1.218757
     18          1           0        3.546275    1.632869    2.003145
     19          1           0        4.064750    2.375854    0.493687
     20          6           0        4.256126    1.560065    1.187249
     21          6           0        4.213551    0.210101    0.474083
     22          1           0        5.275965    0.947827   -1.255534
     23          6           0        5.365220    0.144494   -0.527612
     24          1           0        5.404133   -0.795420   -1.059781
     25          8           0        3.566034   -2.199046   -0.890170
     26          6           0        2.849040   -0.017968   -0.214400
     27          1           0        5.245192    1.710955    1.606612
     28          7           0        1.692887    0.489546    0.539029
     29          6           0        2.534850   -1.462200   -0.567237
     30          8           0        1.407691   -1.894974   -0.578990
     31          1           0        3.270617   -3.081218   -1.128449
     32          1           0        6.308089    0.275597   -0.006449
     33          8           0        0.796826    3.270617    0.460984
     34          8           0        0.328688    0.357397   -2.086381
     35         17           0       -0.518755   -1.002261    2.248448
     36          1           0        0.212623    1.244516   -2.417218
     37          1           0        1.028146    4.059970   -0.018933
     38          1           0       -0.095804    3.044783    0.199373
     39          1           0        0.433297   -0.212270   -2.844585
     40          1           0       -3.457848   -0.680522    1.299026
     41          1           0       -3.452496   -0.286005   -1.684025
     42          8           0       -3.283789    2.097229   -1.156933
     43          1           0       -2.941320    2.988137   -1.050746
     44          1           0        2.851462    0.502346   -1.169984
     45          1           0        1.784197    0.254564    1.516740
     46          1           0        1.645592    1.502573    0.484412
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4716540      0.1562779      0.1430200
 Leave Link  202 at Fri Jun 11 14:18:22 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2612.3526995954 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3130
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     219
 GePol: Fraction of low-weight points (<1% of avg)   =       7.00%
 GePol: Cavity surface area                          =    411.167 Ang**2
 GePol: Cavity volume                                =    453.488 Ang**3
 Leave Link  301 at Fri Jun 11 14:18:22 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.39D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   669   669   670   670   670 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Fri Jun 11 14:18:24 2021, MaxMem=  4294967296 cpu:        25.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jun 11 14:18:24 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.72704909079    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Jun 11 14:18:30 2021, MaxMem=  4294967296 cpu:        90.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29390700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3122.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.98D-15 for   2316    862.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   3122.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.79D-10 for   2758   2107.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    745.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.74D-15 for   2463   1832.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   1509.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.24D-16 for   2467   1741.
 E= -3056.50852960872    
 DIIS: error= 6.47D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3056.50852960872     IErMin= 1 ErrMin= 6.47D-02
 ErrMax= 6.47D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D+01 BMatP= 1.45D+01
 IDIUse=3 WtCom= 3.53D-01 WtEn= 6.47D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.059 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 GapD=    0.451 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=3.68D-02 MaxDP=1.28D+01              OVMax= 7.10D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.36D-02    CP:  1.38D+00
 E= -3056.90634710620     Delta-E=       -0.397817497485 Rises=F Damp=T
 DIIS: error= 4.33D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3056.90634710620     IErMin= 2 ErrMin= 4.33D-02
 ErrMax= 4.33D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D+00 BMatP= 1.45D+01
 IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01
 Coeff-Com:  0.266D+00 0.734D+00
 Coeff-En:   0.351D+00 0.649D+00
 Coeff:      0.303D+00 0.697D+00
 Gap=     0.401 Goal=   None    Shift=    0.000
 Gap=     0.032 Goal=   None    Shift=    0.000
 RMSDP=1.65D-02 MaxDP=5.65D+00 DE=-3.98D-01 OVMax= 7.14D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.03D-03    CP:  1.02D+00  2.43D-01
 E= -3057.88888667219     Delta-E=       -0.982539565991 Rises=F Damp=F
 DIIS: error= 1.22D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.88888667219     IErMin= 3 ErrMin= 1.22D-02
 ErrMax= 1.22D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-01 BMatP= 3.76D+00
 IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01
 Coeff-Com:  0.397D-01 0.222D+00 0.738D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.348D-01 0.195D+00 0.770D+00
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=3.30D-03 MaxDP=7.27D-01 DE=-9.83D-01 OVMax= 3.91D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.65D-03    CP:  1.05D+00  2.67D-01  6.81D-01
 E= -3057.93517720014     Delta-E=       -0.046290527946 Rises=F Damp=F
 DIIS: error= 4.90D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.93517720014     IErMin= 4 ErrMin= 4.90D-03
 ErrMax= 4.90D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-01 BMatP= 4.85D-01
 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02
 Coeff-Com: -0.121D-01 0.283D-01 0.375D+00 0.608D+00
 Coeff-En:   0.000D+00 0.000D+00 0.226D+00 0.774D+00
 Coeff:     -0.115D-01 0.270D-01 0.368D+00 0.616D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.12D-04 MaxDP=1.80D-01 DE=-4.63D-02 OVMax= 3.15D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.15D-04    CP:  1.05D+00  2.61D-01  7.55D-01  8.76D-01
 E= -3057.96011533555     Delta-E=       -0.024938135413 Rises=F Damp=F
 DIIS: error= 1.78D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96011533555     IErMin= 5 ErrMin= 1.78D-03
 ErrMax= 1.78D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-03 BMatP= 1.62D-01
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02
 Coeff-Com: -0.935D-02 0.136D-01 0.122D+00 0.254D+00 0.619D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.918D-02 0.133D-01 0.120D+00 0.250D+00 0.626D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.57D-04 MaxDP=5.02D-02 DE=-2.49D-02 OVMax= 7.11D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.07D-04    CP:  1.05D+00  2.67D-01  7.45D-01  8.79D-01  8.18D-01
 E= -3057.96122611807     Delta-E=       -0.001110782517 Rises=F Damp=F
 DIIS: error= 6.51D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96122611807     IErMin= 6 ErrMin= 6.51D-04
 ErrMax= 6.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 7.02D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03
 Coeff-Com: -0.390D-02 0.546D-02-0.159D-01-0.438D-02 0.247D+00 0.772D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.388D-02 0.543D-02-0.158D-01-0.435D-02 0.245D+00 0.773D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=9.03D-02 DE=-1.11D-03 OVMax= 9.88D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.60D-05    CP:  1.05D+00  2.73D-01  7.44D-01  8.99D-01  8.64D-01
                    CP:  1.02D+00
 E= -3057.96153057204     Delta-E=       -0.000304453968 Rises=F Damp=F
 DIIS: error= 2.42D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96153057204     IErMin= 7 ErrMin= 2.42D-04
 ErrMax= 2.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.12D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03
 Coeff-Com: -0.101D-02 0.136D-02-0.224D-01-0.349D-01-0.678D-03 0.295D+00
 Coeff-Com:  0.762D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.101D-02 0.135D-02-0.223D-01-0.348D-01-0.676D-03 0.294D+00
 Coeff:      0.763D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=5.72D-02 DE=-3.04D-04 OVMax= 6.66D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.73D-05    CP:  1.05D+00  2.79D-01  7.39D-01  9.12D-01  8.85D-01
                    CP:  1.06D+00  1.20D+00
 E= -3057.96161950140     Delta-E=       -0.000088929365 Rises=F Damp=F
 DIIS: error= 1.83D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96161950140     IErMin= 8 ErrMin= 1.83D-04
 ErrMax= 1.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-05 BMatP= 1.89D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03
 Coeff-Com:  0.370D-03-0.337D-03-0.206D-02-0.770D-02-0.644D-01-0.110D+00
 Coeff-Com:  0.219D+00 0.964D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.370D-03-0.336D-03-0.205D-02-0.768D-02-0.643D-01-0.109D+00
 Coeff:      0.219D+00 0.964D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.86D-05 MaxDP=2.52D-02 DE=-8.89D-05 OVMax= 6.17D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.07D-05    CP:  1.06D+00  2.83D-01  7.36D-01  9.15D-01  8.78D-01
                    CP:  1.13D+00  1.33D+00  1.29D+00
 E= -3057.96166959845     Delta-E=       -0.000050097053 Rises=F Damp=F
 DIIS: error= 1.61D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96166959845     IErMin= 9 ErrMin= 1.61D-04
 ErrMax= 1.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 4.29D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Coeff-Com:  0.204D-04 0.128D-03 0.348D-02 0.539D-02-0.834D-02-0.517D-01
 Coeff-Com: -0.680D-01 0.143D+00 0.976D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.203D-04 0.127D-03 0.347D-02 0.538D-02-0.833D-02-0.516D-01
 Coeff:     -0.679D-01 0.143D+00 0.976D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.70D-05 MaxDP=1.00D-02 DE=-5.01D-05 OVMax= 3.57D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  1.06D+00  2.84D-01  7.36D-01  9.16D-01  8.71D-01
                    CP:  1.12D+00  1.36D+00  1.45D+00  1.28D+00
 E= -3057.96169889729     Delta-E=       -0.000029298839 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96169889729     IErMin=10 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.78D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
 Coeff-Com: -0.300D-03 0.487D-03 0.196D-02 0.587D-02 0.288D-01 0.414D-01
 Coeff-Com: -0.128D+00-0.472D+00 0.123D+00 0.140D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.300D-03 0.487D-03 0.195D-02 0.586D-02 0.288D-01 0.414D-01
 Coeff:     -0.127D+00-0.471D+00 0.123D+00 0.140D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.71D-05 MaxDP=1.30D-02 DE=-2.93D-05 OVMax= 5.26D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.44D-06    CP:  1.06D+00  2.85D-01  7.35D-01  9.17D-01  8.66D-01
                    CP:  1.11D+00  1.38D+00  1.75D+00  1.98D+00  1.87D+00
 E= -3057.96174031099     Delta-E=       -0.000041413698 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96174031099     IErMin=11 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-06 BMatP= 1.38D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
 Coeff-Com:  0.508D-04-0.397D-03-0.363D-02-0.553D-02 0.102D-01 0.548D-01
 Coeff-Com:  0.660D-01-0.148D+00-0.115D+01 0.908D-01 0.209D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.507D-04-0.397D-03-0.363D-02-0.552D-02 0.102D-01 0.547D-01
 Coeff:      0.660D-01-0.148D+00-0.115D+01 0.907D-01 0.208D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.20D-05 MaxDP=1.77D-02 DE=-4.14D-05 OVMax= 9.36D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  1.06D+00  2.87D-01  7.33D-01  9.20D-01  8.70D-01
                    CP:  1.12D+00  1.42D+00  2.26D+00  2.96D+00  3.00D+00
                    CP:  3.00D+00
 E= -3057.96179966521     Delta-E=       -0.000059354221 Rises=F Damp=F
 DIIS: error= 8.00D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96179966521     IErMin=12 ErrMin= 8.00D-05
 ErrMax= 8.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-06 BMatP= 9.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.412D-03-0.866D-03-0.337D-02-0.806D-02-0.101D-01 0.127D-01
 Coeff-Com:  0.130D+00 0.255D+00-0.627D+00-0.906D+00 0.803D+00 0.136D+01
 Coeff:      0.412D-03-0.866D-03-0.337D-02-0.806D-02-0.101D-01 0.127D-01
 Coeff:      0.130D+00 0.255D+00-0.627D+00-0.906D+00 0.803D+00 0.136D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.57D-05 MaxDP=4.99D-03 DE=-5.94D-05 OVMax= 8.11D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.50D-05    CP:  1.06D+00  2.88D-01  7.33D-01  9.20D-01  8.72D-01
                    CP:  1.12D+00  1.49D+00  2.55D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.38D+00
 E= -3057.96182998858     Delta-E=       -0.000030323372 Rises=F Damp=F
 DIIS: error= 3.75D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96182998858     IErMin=13 ErrMin= 3.75D-05
 ErrMax= 3.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 6.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.160D-03 0.788D-03 0.248D-03-0.410D-02-0.791D-02
 Coeff-Com:  0.148D-01 0.113D+00 0.205D+00-0.253D+00-0.500D+00 0.296D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.120D-03-0.160D-03 0.788D-03 0.248D-03-0.410D-02-0.791D-02
 Coeff:      0.148D-01 0.113D+00 0.205D+00-0.253D+00-0.500D+00 0.296D+00
 Coeff:      0.114D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.67D-05 MaxDP=3.07D-03 DE=-3.03D-05 OVMax= 3.68D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.60D-06    CP:  1.06D+00  2.88D-01  7.33D-01  9.19D-01  8.77D-01
                    CP:  1.13D+00  1.53D+00  2.69D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.35D+00
 E= -3057.96183605271     Delta-E=       -0.000006064130 Rises=F Damp=F
 DIIS: error= 2.16D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96183605271     IErMin=14 ErrMin= 2.16D-05
 ErrMax= 2.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 1.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.573D-04 0.165D-03 0.130D-02 0.232D-02-0.200D-03-0.810D-02
 Coeff-Com: -0.264D-01-0.898D-02 0.245D+00 0.101D+00-0.425D+00-0.234D+00
 Coeff-Com:  0.572D+00 0.780D+00
 Coeff:     -0.573D-04 0.165D-03 0.130D-02 0.232D-02-0.200D-03-0.810D-02
 Coeff:     -0.264D-01-0.898D-02 0.245D+00 0.101D+00-0.425D+00-0.234D+00
 Coeff:      0.572D+00 0.780D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.91D-06 MaxDP=9.70D-04 DE=-6.06D-06 OVMax= 1.50D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.46D-06    CP:  1.06D+00  2.88D-01  7.33D-01  9.20D-01  8.78D-01
                    CP:  1.13D+00  1.55D+00  2.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.50D+00  1.44D+00
 E= -3057.96183723646     Delta-E=       -0.000001183742 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96183723646     IErMin=15 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 5.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-04 0.784D-04 0.914D-04 0.423D-03-0.373D-04-0.215D-02
 Coeff-Com: -0.915D-02-0.193D-01 0.931D-02 0.590D-01 0.667D-02-0.989D-01
 Coeff-Com: -0.954D-01 0.228D+00 0.922D+00
 Coeff:     -0.386D-04 0.784D-04 0.914D-04 0.423D-03-0.373D-04-0.215D-02
 Coeff:     -0.915D-02-0.193D-01 0.931D-02 0.590D-01 0.667D-02-0.989D-01
 Coeff:     -0.954D-01 0.228D+00 0.922D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.78D-06 MaxDP=1.24D-03 DE=-1.18D-06 OVMax= 6.03D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.28D-07    CP:  1.06D+00  2.88D-01  7.33D-01  9.20D-01  8.78D-01
                    CP:  1.13D+00  1.56D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.55D+00  1.55D+00  1.28D+00
 E= -3057.96183758569     Delta-E=       -0.000000349236 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96183758569     IErMin=16 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 2.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.460D-05-0.220D-04-0.240D-03-0.365D-03 0.748D-04 0.941D-03
 Coeff-Com:  0.326D-02-0.438D-03-0.447D-01-0.750D-02 0.858D-01 0.340D-01
 Coeff-Com: -0.169D+00-0.152D+00 0.248D+00 0.100D+01
 Coeff:      0.460D-05-0.220D-04-0.240D-03-0.365D-03 0.748D-04 0.941D-03
 Coeff:      0.326D-02-0.438D-03-0.447D-01-0.750D-02 0.858D-01 0.340D-01
 Coeff:     -0.169D+00-0.152D+00 0.248D+00 0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=3.42D-04 DE=-3.49D-07 OVMax= 3.87D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.92D-07    CP:  1.06D+00  2.88D-01  7.33D-01  9.20D-01  8.79D-01
                    CP:  1.14D+00  1.56D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.57D+00  1.61D+00  1.38D+00
                    CP:  1.51D+00
 E= -3057.96183782179     Delta-E=       -0.000000236094 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96183782179     IErMin=17 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-08 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-04-0.407D-04 0.110D-03-0.195D-04 0.502D-03 0.237D-02
 Coeff-Com:  0.408D-02 0.103D-01 0.313D-01-0.215D-01-0.734D-01 0.413D-01
 Coeff-Com:  0.181D+00-0.147D+00-0.105D+01-0.353D+00 0.238D+01
 Coeff:      0.242D-04-0.407D-04 0.110D-03-0.195D-04 0.502D-03 0.237D-02
 Coeff:      0.408D-02 0.103D-01 0.313D-01-0.215D-01-0.734D-01 0.413D-01
 Coeff:      0.181D+00-0.147D+00-0.105D+01-0.353D+00 0.238D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.91D-06 MaxDP=8.49D-04 DE=-2.36D-07 OVMax= 9.31D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.06D+00  2.88D-01  7.33D-01  9.20D-01  8.80D-01
                    CP:  1.14D+00  1.57D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.59D+00  1.68D+00  1.49D+00
                    CP:  3.00D+00  2.98D+00
 E= -3057.96183825952     Delta-E=       -0.000000437731 Rises=F Damp=F
 DIIS: error= 6.44D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96183825952     IErMin=18 ErrMin= 6.44D-06
 ErrMax= 6.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 8.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.829D-06 0.187D-04 0.264D-03 0.326D-03-0.116D-03-0.212D-03
 Coeff-Com: -0.102D-02 0.444D-02 0.500D-01-0.460D-02-0.104D+00-0.131D-01
 Coeff-Com:  0.247D+00 0.751D-01-0.711D+00-0.105D+01 0.105D+01 0.146D+01
 Coeff:     -0.829D-06 0.187D-04 0.264D-03 0.326D-03-0.116D-03-0.212D-03
 Coeff:     -0.102D-02 0.444D-02 0.500D-01-0.460D-02-0.104D+00-0.131D-01
 Coeff:      0.247D+00 0.751D-01-0.711D+00-0.105D+01 0.105D+01 0.146D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.97D-06 MaxDP=1.56D-03 DE=-4.38D-07 OVMax= 1.05D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.48D-06    CP:  1.06D+00  2.88D-01  7.33D-01  9.20D-01  8.81D-01
                    CP:  1.14D+00  1.58D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.62D+00  1.69D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  1.83D+00
 E= -3057.96183852151     Delta-E=       -0.000000261992 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.96183852151     IErMin=19 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 4.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04 0.261D-04 0.664D-04 0.139D-03-0.309D-03-0.131D-02
 Coeff-Com: -0.164D-02 0.558D-03 0.625D-02-0.457D-02-0.797D-02-0.434D-02
 Coeff-Com:  0.167D-01 0.570D-01 0.124D+00-0.163D+00-0.520D+00 0.435D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.118D-04 0.261D-04 0.664D-04 0.139D-03-0.309D-03-0.131D-02
 Coeff:     -0.164D-02 0.558D-03 0.625D-02-0.457D-02-0.797D-02-0.434D-02
 Coeff:      0.167D-01 0.570D-01 0.124D+00-0.163D+00-0.520D+00 0.435D+00
 Coeff:      0.106D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=6.42D-04 DE=-2.62D-07 OVMax= 4.60D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.72D-07    CP:  1.06D+00  2.88D-01  7.33D-01  9.20D-01  8.82D-01
                    CP:  1.15D+00  1.58D+00  2.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00  1.69D+00  1.62D+00
                    CP:  3.00D+00  3.00D+00  2.20D+00  1.43D+00
 E= -3057.96183855968     Delta-E=       -0.000000038177 Rises=F Damp=F
 DIIS: error= 5.81D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96183855968     IErMin=20 ErrMin= 5.81D-07
 ErrMax= 5.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-05 0.229D-05-0.171D-04-0.545D-05-0.853D-04-0.422D-03
 Coeff-Com: -0.363D-03 0.481D-03-0.416D-02-0.326D-02 0.140D-01 0.576D-02
 Coeff-Com: -0.406D-01-0.115D-01 0.136D+00 0.176D+00-0.289D+00-0.180D+00
 Coeff-Com:  0.247D+00 0.950D+00
 Coeff:     -0.313D-05 0.229D-05-0.171D-04-0.545D-05-0.853D-04-0.422D-03
 Coeff:     -0.363D-03 0.481D-03-0.416D-02-0.326D-02 0.140D-01 0.576D-02
 Coeff:     -0.406D-01-0.115D-01 0.136D+00 0.176D+00-0.289D+00-0.180D+00
 Coeff:      0.247D+00 0.950D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.05D-07 MaxDP=2.52D-04 DE=-3.82D-08 OVMax= 9.13D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.96183856171     Delta-E=       -0.000000002022 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96183856171     IErMin=20 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 1.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-05-0.140D-04-0.122D-04 0.100D-03 0.260D-03-0.906D-04
 Coeff-Com: -0.116D-02-0.175D-02 0.295D-02 0.412D-02-0.129D-02-0.137D-01
 Coeff-Com: -0.693D-02 0.251D-01 0.668D-01-0.941D-03-0.114D+00-0.124D+00
 Coeff-Com:  0.231D+00 0.933D+00
 Coeff:     -0.217D-05-0.140D-04-0.122D-04 0.100D-03 0.260D-03-0.906D-04
 Coeff:     -0.116D-02-0.175D-02 0.295D-02 0.412D-02-0.129D-02-0.137D-01
 Coeff:     -0.693D-02 0.251D-01 0.668D-01-0.941D-03-0.114D+00-0.124D+00
 Coeff:      0.231D+00 0.933D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=2.95D-05 DE=-2.02D-09 OVMax= 2.27D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00
 E= -3057.96183856203     Delta-E=       -0.000000000322 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96183856203     IErMin=20 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 3.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.965D-07 0.106D-05 0.466D-04 0.153D-03-0.149D-04-0.710D-03
 Coeff-Com:  0.104D-03 0.230D-02-0.203D-02-0.305D-02 0.640D-02 0.601D-02
 Coeff-Com: -0.140D-01-0.348D-01 0.424D-01 0.290D-01-0.565D-01-0.164D+00
 Coeff-Com:  0.124D+00 0.107D+01
 Coeff:      0.965D-07 0.106D-05 0.466D-04 0.153D-03-0.149D-04-0.710D-03
 Coeff:      0.104D-03 0.230D-02-0.203D-02-0.305D-02 0.640D-02 0.601D-02
 Coeff:     -0.140D-01-0.348D-01 0.424D-01 0.290D-01-0.565D-01-0.164D+00
 Coeff:      0.124D+00 0.107D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.43D-08 MaxDP=1.98D-05 DE=-3.22D-10 OVMax= 6.67D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.24D-08    CP:  1.00D+00  1.34D+00
 E= -3057.96183856213     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96183856213     IErMin=20 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 7.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-05-0.111D-04-0.153D-04 0.475D-04 0.203D-03 0.560D-04
 Coeff-Com: -0.569D-03-0.301D-03 0.447D-03 0.194D-02-0.118D-03-0.711D-02
 Coeff-Com: -0.892D-02 0.108D-01 0.129D-01 0.262D-02-0.500D-01-0.122D+00
 Coeff-Com:  0.111D+00 0.105D+01
 Coeff:     -0.123D-05-0.111D-04-0.153D-04 0.475D-04 0.203D-03 0.560D-04
 Coeff:     -0.569D-03-0.301D-03 0.447D-03 0.194D-02-0.118D-03-0.711D-02
 Coeff:     -0.892D-02 0.108D-01 0.129D-01 0.262D-02-0.500D-01-0.122D+00
 Coeff:      0.111D+00 0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.31D-08 MaxDP=9.62D-06 DE=-9.91D-11 OVMax= 2.44D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.50D-08    CP:  1.00D+00  1.46D+00  8.32D-01
 E= -3057.96183856223     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96183856223     IErMin=20 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-12 BMatP= 1.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.543D-05-0.236D-04 0.432D-05 0.101D-03-0.472D-05-0.371D-03
 Coeff-Com:  0.431D-03 0.525D-03-0.134D-02-0.140D-02 0.217D-02 0.698D-02
 Coeff-Com: -0.698D-02-0.523D-02 0.956D-02 0.260D-01-0.259D-01-0.188D+00
 Coeff-Com:  0.143D-01 0.117D+01
 Coeff:     -0.543D-05-0.236D-04 0.432D-05 0.101D-03-0.472D-05-0.371D-03
 Coeff:      0.431D-03 0.525D-03-0.134D-02-0.140D-02 0.217D-02 0.698D-02
 Coeff:     -0.698D-02-0.523D-02 0.956D-02 0.260D-01-0.259D-01-0.188D+00
 Coeff:      0.143D-01 0.117D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=2.32D-06 DE=-1.00D-10 OVMax= 2.48D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.49D+00  9.64D-01  1.24D+00
 E= -3057.96183856235     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 9.76D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96183856235     IErMin=20 ErrMin= 9.76D-08
 ErrMax= 9.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-12 BMatP= 6.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.427D-05-0.769D-05-0.337D-04-0.424D-05 0.105D-03 0.134D-03
 Coeff-Com: -0.710D-04-0.909D-03 0.836D-04 0.387D-02 0.405D-02-0.834D-02
 Coeff-Com: -0.404D-02 0.610D-02 0.275D-01 0.298D-01-0.110D+00-0.414D+00
 Coeff-Com:  0.377D+00 0.109D+01
 Coeff:     -0.427D-05-0.769D-05-0.337D-04-0.424D-05 0.105D-03 0.134D-03
 Coeff:     -0.710D-04-0.909D-03 0.836D-04 0.387D-02 0.405D-02-0.834D-02
 Coeff:     -0.404D-02 0.610D-02 0.275D-01 0.298D-01-0.110D+00-0.414D+00
 Coeff:      0.377D+00 0.109D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=3.24D-06 DE=-1.20D-10 OVMax= 2.65D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.96D-09    CP:  1.00D+00  1.53D+00  1.09D+00  1.36D+00  1.54D+00
 E= -3057.96183856231     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 8.18D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96183856235     IErMin=20 ErrMin= 8.18D-08
 ErrMax= 8.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 4.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04-0.395D-04-0.457D-04 0.166D-03-0.608D-04-0.216D-03
 Coeff-Com:  0.191D-03 0.667D-03 0.719D-03-0.141D-02-0.243D-04 0.237D-03
 Coeff-Com: -0.260D-02-0.187D-02 0.171D-01 0.506D-01-0.733D-01-0.474D+00
 Coeff-Com:  0.170D+00 0.131D+01
 Coeff:     -0.117D-04-0.395D-04-0.457D-04 0.166D-03-0.608D-04-0.216D-03
 Coeff:      0.191D-03 0.667D-03 0.719D-03-0.141D-02-0.243D-04 0.237D-03
 Coeff:     -0.260D-02-0.187D-02 0.171D-01 0.506D-01-0.733D-01-0.474D+00
 Coeff:      0.170D+00 0.131D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.77D-09 MaxDP=1.25D-06 DE= 3.82D-11 OVMax= 2.88D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.90D-09    CP:  1.00D+00  1.56D+00  1.10D+00  1.53D+00  1.81D+00
                    CP:  1.55D+00
 E= -3057.96183856217     Delta-E=        0.000000000144 Rises=F Damp=F
 DIIS: error= 6.42D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.96183856235     IErMin=20 ErrMin= 6.42D-08
 ErrMax= 6.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 2.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.470D-04 0.285D-04-0.129D-03-0.694D-04 0.137D-03 0.437D-03
 Coeff-Com: -0.320D-03-0.261D-02-0.178D-02 0.567D-02 0.163D-02-0.453D-02
 Coeff-Com: -0.164D-01-0.160D-01 0.698D-01 0.253D+00-0.261D+00-0.677D+00
 Coeff-Com:  0.325D-01 0.162D+01
 Coeff:      0.470D-04 0.285D-04-0.129D-03-0.694D-04 0.137D-03 0.437D-03
 Coeff:     -0.320D-03-0.261D-02-0.178D-02 0.567D-02 0.163D-02-0.453D-02
 Coeff:     -0.164D-01-0.160D-01 0.698D-01 0.253D+00-0.261D+00-0.677D+00
 Coeff:      0.325D-01 0.162D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=1.56D-06 DE= 1.44D-10 OVMax= 3.42D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.81D-09    CP:  1.00D+00  1.60D+00  1.12D+00  1.64D+00  2.10D+00
                    CP:  2.13D+00  2.11D+00
 E= -3057.96183856220     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 4.30D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3057.96183856235     IErMin=20 ErrMin= 4.30D-08
 ErrMax= 4.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-13 BMatP= 1.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.483D-04-0.194D-04 0.204D-07 0.317D-04-0.117D-03-0.275D-03
 Coeff-Com: -0.291D-03 0.490D-03 0.150D-03 0.426D-03 0.654D-03-0.312D-02
 Coeff-Com: -0.102D-01-0.785D-02 0.581D-01 0.246D+00-0.182D+00-0.819D+00
 Coeff-Com:  0.175D+00 0.154D+01
 Coeff:      0.483D-04-0.194D-04 0.204D-07 0.317D-04-0.117D-03-0.275D-03
 Coeff:     -0.291D-03 0.490D-03 0.150D-03 0.426D-03 0.654D-03-0.312D-02
 Coeff:     -0.102D-01-0.785D-02 0.581D-01 0.246D+00-0.182D+00-0.819D+00
 Coeff:      0.175D+00 0.154D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.37D-06 DE=-3.82D-11 OVMax= 3.33D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.25D-09    CP:  1.00D+00  1.62D+00  1.13D+00  1.71D+00  2.36D+00
                    CP:  2.64D+00  3.00D+00  2.09D+00
 E= -3057.96183856213     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 2.21D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3057.96183856235     IErMin=20 ErrMin= 2.21D-08
 ErrMax= 2.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 8.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04 0.485D-04 0.654D-05-0.311D-03 0.106D-03 0.178D-02
 Coeff-Com:  0.119D-02-0.467D-02-0.172D-03 0.552D-02 0.101D-01-0.378D-02
 Coeff-Com: -0.583D-01-0.920D-01 0.286D+00 0.294D+00-0.381D+00-0.967D+00
 Coeff-Com:  0.583D+00 0.133D+01
 Coeff:     -0.107D-04 0.485D-04 0.654D-05-0.311D-03 0.106D-03 0.178D-02
 Coeff:      0.119D-02-0.467D-02-0.172D-03 0.552D-02 0.101D-01-0.378D-02
 Coeff:     -0.583D-01-0.920D-01 0.286D+00 0.294D+00-0.381D+00-0.967D+00
 Coeff:      0.583D+00 0.133D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=2.51D-06 DE= 7.19D-11 OVMax= 3.05D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.04D-09    CP:  1.00D+00  1.64D+00  1.17D+00  1.69D+00  2.60D+00
                    CP:  3.00D+00  3.00D+00  2.92D+00  1.89D+00
 E= -3057.96183856220     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 4.48D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3057.96183856235     IErMin=20 ErrMin= 4.48D-09
 ErrMax= 4.48D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-14 BMatP= 3.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.285D-05-0.222D-04-0.858D-05 0.116D-03 0.402D-03-0.496D-05
 Coeff-Com: -0.112D-02 0.132D-03 0.150D-02 0.315D-02 0.499D-03-0.179D-01
 Coeff-Com: -0.384D-01 0.592D-01 0.124D+00-0.741D-02-0.312D+00-0.656D-01
 Coeff-Com:  0.348D+00 0.905D+00
 Coeff:      0.285D-05-0.222D-04-0.858D-05 0.116D-03 0.402D-03-0.496D-05
 Coeff:     -0.112D-02 0.132D-03 0.150D-02 0.315D-02 0.499D-03-0.179D-01
 Coeff:     -0.384D-01 0.592D-01 0.124D+00-0.741D-02-0.312D+00-0.656D-01
 Coeff:      0.348D+00 0.905D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.17D-09 MaxDP=2.94D-07 DE=-6.91D-11 OVMax= 6.61D-07

 Error on total polarization charges =  0.01684
 SCF Done:  E(UBHandHLYP) =  -3057.96183856     A.U. after   30 cycles
            NFock= 30  Conv=0.22D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053139372976D+03 PE=-1.246075177218D+04 EE= 3.737297861048D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Fri Jun 11 14:39:17 2021, MaxMem=  4294967296 cpu:     19851.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.86545254D+02


 **** Warning!!: The largest beta MO coefficient is  0.87142278D+02

 Leave Link  801 at Fri Jun 11 14:39:17 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Fri Jun 11 14:39:20 2021, MaxMem=  4294967296 cpu:        48.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jun 11 14:39:21 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jun 11 15:00:53 2021, MaxMem=  4294967296 cpu:     20564.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.70D+02 2.47D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.44D+01 4.59D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.03D-01 1.06D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.40D-03 4.52D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.27D-05 6.62D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.77D-07 4.41D-05.
    119 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.24D-09 2.60D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.99D-11 2.18D-07.
      4 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.15D-13 2.18D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.11D-15 4.86D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 9.56D-16 1.72D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   996 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.68 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jun 11 17:24:01 2021, MaxMem=  4294967296 cpu:    137352.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37196-102.73844 -39.74504 -34.83470 -34.80756
 Alpha  occ. eigenvalues --  -34.79258 -19.76581 -19.76000 -19.72592 -19.72055
 Alpha  occ. eigenvalues --  -19.71120 -19.69130 -14.85359 -14.84110 -10.77230
 Alpha  occ. eigenvalues --  -10.76500 -10.66366 -10.65775 -10.61235 -10.60497
 Alpha  occ. eigenvalues --  -10.57733 -10.57547 -10.57430 -10.56904  -9.81513
 Alpha  occ. eigenvalues --   -7.46537  -7.46275  -7.46269  -4.77420  -3.24540
 Alpha  occ. eigenvalues --   -3.19188  -3.16280  -1.31066  -1.30553  -1.21317
 Alpha  occ. eigenvalues --   -1.20606  -1.19856  -1.16486  -1.08226  -1.07423
 Alpha  occ. eigenvalues --   -0.93900  -0.93134  -0.86015  -0.85591  -0.85112
 Alpha  occ. eigenvalues --   -0.80051  -0.79349  -0.74976  -0.74250  -0.69388
 Alpha  occ. eigenvalues --   -0.69058  -0.66683  -0.66152  -0.65167  -0.64148
 Alpha  occ. eigenvalues --   -0.63699  -0.62443  -0.61960  -0.61074  -0.59347
 Alpha  occ. eigenvalues --   -0.58935  -0.57861  -0.57036  -0.56935  -0.55973
 Alpha  occ. eigenvalues --   -0.54789  -0.54378  -0.53518  -0.52943  -0.52796
 Alpha  occ. eigenvalues --   -0.52126  -0.51890  -0.51150  -0.49998  -0.49265
 Alpha  occ. eigenvalues --   -0.47752  -0.47378  -0.47180  -0.46175  -0.45939
 Alpha  occ. eigenvalues --   -0.45552  -0.44912  -0.43907  -0.43289  -0.43103
 Alpha  occ. eigenvalues --   -0.42402  -0.41839  -0.41191  -0.40906  -0.40901
 Alpha  occ. eigenvalues --   -0.40619  -0.40242  -0.39309  -0.38206  -0.33884
 Alpha  occ. eigenvalues --   -0.33698  -0.33555
 Alpha virt. eigenvalues --   -0.00639   0.00908   0.01234   0.01312   0.01667
 Alpha virt. eigenvalues --    0.02208   0.02597   0.02771   0.03326   0.03779
 Alpha virt. eigenvalues --    0.04367   0.04487   0.04918   0.05337   0.05654
 Alpha virt. eigenvalues --    0.05819   0.06091   0.06553   0.06904   0.07302
 Alpha virt. eigenvalues --    0.07430   0.08184   0.08523   0.08927   0.09281
 Alpha virt. eigenvalues --    0.09389   0.09858   0.10064   0.10397   0.10791
 Alpha virt. eigenvalues --    0.11132   0.11303   0.11587   0.12023   0.12781
 Alpha virt. eigenvalues --    0.13027   0.13256   0.13592   0.13925   0.14114
 Alpha virt. eigenvalues --    0.14360   0.14398   0.14545   0.14907   0.15171
 Alpha virt. eigenvalues --    0.15418   0.15525   0.15708   0.15872   0.16166
 Alpha virt. eigenvalues --    0.16375   0.16975   0.17050   0.17247   0.17423
 Alpha virt. eigenvalues --    0.17507   0.17610   0.17826   0.18302   0.18834
 Alpha virt. eigenvalues --    0.19042   0.19125   0.19329   0.19554   0.19782
 Alpha virt. eigenvalues --    0.20087   0.20354   0.20561   0.20805   0.20958
 Alpha virt. eigenvalues --    0.21669   0.21788   0.22093   0.22558   0.22749
 Alpha virt. eigenvalues --    0.22908   0.23410   0.23901   0.24018   0.24346
 Alpha virt. eigenvalues --    0.24861   0.25253   0.25290   0.25676   0.25946
 Alpha virt. eigenvalues --    0.26433   0.26966   0.27055   0.27296   0.27499
 Alpha virt. eigenvalues --    0.27803   0.28162   0.28374   0.28524   0.28847
 Alpha virt. eigenvalues --    0.29209   0.29655   0.30029   0.30279   0.30599
 Alpha virt. eigenvalues --    0.30999   0.31063   0.31736   0.32352   0.32602
 Alpha virt. eigenvalues --    0.33172   0.33322   0.33498   0.33736   0.34181
 Alpha virt. eigenvalues --    0.34515   0.34970   0.35435   0.35734   0.35994
 Alpha virt. eigenvalues --    0.36202   0.36247   0.36703   0.36987   0.37068
 Alpha virt. eigenvalues --    0.37810   0.37921   0.38156   0.38988   0.39324
 Alpha virt. eigenvalues --    0.39824   0.40024   0.40162   0.40630   0.41013
 Alpha virt. eigenvalues --    0.41806   0.42088   0.42891   0.43154   0.43430
 Alpha virt. eigenvalues --    0.43816   0.44671   0.44843   0.45311   0.45975
 Alpha virt. eigenvalues --    0.46411   0.47358   0.48007   0.48798   0.48974
 Alpha virt. eigenvalues --    0.49491   0.50313   0.50431   0.51166   0.51666
 Alpha virt. eigenvalues --    0.52549   0.53029   0.53317   0.54443   0.54508
 Alpha virt. eigenvalues --    0.55351   0.55662   0.55851   0.57110   0.57615
 Alpha virt. eigenvalues --    0.58133   0.58941   0.59077   0.60598   0.61314
 Alpha virt. eigenvalues --    0.62283   0.62685   0.62948   0.63330   0.63712
 Alpha virt. eigenvalues --    0.64103   0.64633   0.65172   0.65880   0.66542
 Alpha virt. eigenvalues --    0.67320   0.67952   0.68265   0.69816   0.70209
 Alpha virt. eigenvalues --    0.70911   0.71754   0.72233   0.73219   0.73787
 Alpha virt. eigenvalues --    0.74321   0.74806   0.75189   0.75246   0.75683
 Alpha virt. eigenvalues --    0.76358   0.76768   0.77565   0.77627   0.78083
 Alpha virt. eigenvalues --    0.78621   0.79198   0.79793   0.80338   0.81327
 Alpha virt. eigenvalues --    0.81645   0.82133   0.82530   0.83035   0.83780
 Alpha virt. eigenvalues --    0.84580   0.85521   0.86134   0.86189   0.86432
 Alpha virt. eigenvalues --    0.87458   0.88052   0.88820   0.89858   0.90216
 Alpha virt. eigenvalues --    0.91919   0.93298   0.94705   0.96024   0.97671
 Alpha virt. eigenvalues --    0.98176   1.00228   1.01336   1.02544   1.03643
 Alpha virt. eigenvalues --    1.05487   1.06421   1.06581   1.07894   1.09475
 Alpha virt. eigenvalues --    1.09625   1.10319   1.10947   1.12983   1.13935
 Alpha virt. eigenvalues --    1.15636   1.15950   1.16451   1.17105   1.18293
 Alpha virt. eigenvalues --    1.18497   1.19226   1.20033   1.21561   1.23253
 Alpha virt. eigenvalues --    1.23548   1.23812   1.24565   1.25930   1.26269
 Alpha virt. eigenvalues --    1.26687   1.27152   1.27699   1.28341   1.29429
 Alpha virt. eigenvalues --    1.30575   1.31067   1.32425   1.33405   1.34217
 Alpha virt. eigenvalues --    1.35807   1.36095   1.36650   1.38557   1.39884
 Alpha virt. eigenvalues --    1.40124   1.41969   1.43277   1.44154   1.47267
 Alpha virt. eigenvalues --    1.48307   1.48854   1.50432   1.50646   1.51421
 Alpha virt. eigenvalues --    1.51913   1.53436   1.54360   1.55390   1.55959
 Alpha virt. eigenvalues --    1.56386   1.56952   1.57353   1.57781   1.59278
 Alpha virt. eigenvalues --    1.59971   1.61197   1.62137   1.63174   1.63585
 Alpha virt. eigenvalues --    1.64179   1.65134   1.66757   1.67640   1.68140
 Alpha virt. eigenvalues --    1.68501   1.68851   1.69655   1.70215   1.70624
 Alpha virt. eigenvalues --    1.71066   1.71590   1.72704   1.73418   1.74012
 Alpha virt. eigenvalues --    1.75112   1.75846   1.76945   1.77255   1.78294
 Alpha virt. eigenvalues --    1.78767   1.78901   1.80001   1.80194   1.82315
 Alpha virt. eigenvalues --    1.82483   1.82734   1.83767   1.84191   1.85312
 Alpha virt. eigenvalues --    1.86621   1.87318   1.88106   1.88647   1.90046
 Alpha virt. eigenvalues --    1.90091   1.91078   1.91409   1.92194   1.93501
 Alpha virt. eigenvalues --    1.95251   1.96508   1.96908   1.98563   1.99167
 Alpha virt. eigenvalues --    1.99303   2.00380   2.02242   2.04689   2.05676
 Alpha virt. eigenvalues --    2.06510   2.07391   2.09029   2.09466   2.11127
 Alpha virt. eigenvalues --    2.11734   2.11902   2.12438   2.14665   2.15586
 Alpha virt. eigenvalues --    2.15993   2.17134   2.18095   2.18143   2.18697
 Alpha virt. eigenvalues --    2.19886   2.21197   2.22445   2.23253   2.23861
 Alpha virt. eigenvalues --    2.25622   2.26726   2.27079   2.28330   2.29583
 Alpha virt. eigenvalues --    2.30854   2.31419   2.33152   2.34453   2.35933
 Alpha virt. eigenvalues --    2.37019   2.38857   2.40284   2.41704   2.42299
 Alpha virt. eigenvalues --    2.43497   2.45007   2.45135   2.46389   2.46872
 Alpha virt. eigenvalues --    2.50723   2.51762   2.52081   2.52961   2.59417
 Alpha virt. eigenvalues --    2.59908   2.60335   2.62245   2.62544   2.63991
 Alpha virt. eigenvalues --    2.64196   2.64506   2.64704   2.64907   2.65826
 Alpha virt. eigenvalues --    2.66958   2.67151   2.68008   2.69011   2.69210
 Alpha virt. eigenvalues --    2.70059   2.70968   2.72608   2.72975   2.74159
 Alpha virt. eigenvalues --    2.74947   2.75419   2.75942   2.76422   2.77374
 Alpha virt. eigenvalues --    2.78319   2.79197   2.80014   2.81531   2.82063
 Alpha virt. eigenvalues --    2.83236   2.85192   2.85510   2.87050   2.88695
 Alpha virt. eigenvalues --    2.88976   2.90035   2.90629   2.91503   2.93095
 Alpha virt. eigenvalues --    2.94569   2.96068   2.97713   3.01166   3.02433
 Alpha virt. eigenvalues --    3.03120   3.04737   3.05264   3.06037   3.07761
 Alpha virt. eigenvalues --    3.08706   3.10287   3.10585   3.11620   3.12852
 Alpha virt. eigenvalues --    3.14004   3.16443   3.17198   3.18399   3.18986
 Alpha virt. eigenvalues --    3.20320   3.21521   3.23252   3.24834   3.26419
 Alpha virt. eigenvalues --    3.27907   3.29141   3.29349   3.31037   3.31692
 Alpha virt. eigenvalues --    3.33409   3.34542   3.35198   3.36127   3.37005
 Alpha virt. eigenvalues --    3.39724   3.40628   3.42117   3.44378   3.45354
 Alpha virt. eigenvalues --    3.47833   3.50908   3.52093   3.61090   3.62501
 Alpha virt. eigenvalues --    3.74519   3.74811   3.76653   3.77855   3.82301
 Alpha virt. eigenvalues --    3.86022   3.88175   3.89919   3.94848   3.95080
 Alpha virt. eigenvalues --    3.95315   3.95863   3.97560   3.98688   4.00149
 Alpha virt. eigenvalues --    4.00711   4.01056   4.01775   4.02411   4.03734
 Alpha virt. eigenvalues --    4.06178   4.08044   4.08758   4.09077   4.10165
 Alpha virt. eigenvalues --    4.11136   4.14647   4.16174   4.18174   4.23111
 Alpha virt. eigenvalues --    4.25116   4.27982   4.30837   4.35736   4.41402
 Alpha virt. eigenvalues --    4.43960   4.45892   4.47114   4.51618   4.53025
 Alpha virt. eigenvalues --    4.91699   4.92329   4.99529   5.00897   5.20323
 Alpha virt. eigenvalues --    5.23450   5.24397   5.27837   5.30274   5.33133
 Alpha virt. eigenvalues --    5.47831   5.49144   5.61608   5.62105   5.66519
 Alpha virt. eigenvalues --    5.68747   5.85384   5.86720   5.87641   5.92132
 Alpha virt. eigenvalues --    6.12867   6.14156   7.65506   7.68603   7.71827
 Alpha virt. eigenvalues --    7.82043   7.83153  10.12163  10.18795  10.22966
 Alpha virt. eigenvalues --   10.31903  24.22640  24.23873  24.26626  24.27325
 Alpha virt. eigenvalues --   24.28279  24.28887  24.41562  24.42306  24.42868
 Alpha virt. eigenvalues --   24.43065  26.36528  26.65014  26.88014  33.04341
 Alpha virt. eigenvalues --   36.11398  36.15632  43.76499  43.79187  43.86433
 Alpha virt. eigenvalues --   50.49206  50.49557  50.53664  50.55749  50.62269
 Alpha virt. eigenvalues --   50.63875 185.56838 217.18181 982.35971
  Beta  occ. eigenvalues -- -325.37188-102.73783 -39.71564 -34.79164 -34.78421
  Beta  occ. eigenvalues --  -34.78102 -19.76581 -19.76000 -19.72511 -19.72036
  Beta  occ. eigenvalues --  -19.71093 -19.69131 -14.85166 -14.83897 -10.77225
  Beta  occ. eigenvalues --  -10.76498 -10.66372 -10.65781 -10.61234 -10.60490
  Beta  occ. eigenvalues --  -10.57733 -10.57547 -10.57429 -10.56903  -9.81452
  Beta  occ. eigenvalues --   -7.46332  -7.46240  -7.46234  -4.70867  -3.13256
  Beta  occ. eigenvalues --   -3.12863  -3.11736  -1.31053  -1.30536  -1.21287
  Beta  occ. eigenvalues --   -1.20562  -1.19723  -1.16486  -1.07918  -1.07086
  Beta  occ. eigenvalues --   -0.93836  -0.93052  -0.85920  -0.85354  -0.84924
  Beta  occ. eigenvalues --   -0.80041  -0.79334  -0.74927  -0.74184  -0.69347
  Beta  occ. eigenvalues --   -0.69021  -0.66542  -0.65877  -0.65022  -0.63726
  Beta  occ. eigenvalues --   -0.63208  -0.62010  -0.61024  -0.59194  -0.58838
  Beta  occ. eigenvalues --   -0.57632  -0.56804  -0.56544  -0.55326  -0.53650
  Beta  occ. eigenvalues --   -0.53259  -0.52993  -0.52744  -0.51981  -0.51389
  Beta  occ. eigenvalues --   -0.50321  -0.50198  -0.49478  -0.48716  -0.47693
  Beta  occ. eigenvalues --   -0.47449  -0.47029  -0.46358  -0.46072  -0.45412
  Beta  occ. eigenvalues --   -0.45247  -0.43798  -0.43217  -0.43012  -0.42286
  Beta  occ. eigenvalues --   -0.41813  -0.41209  -0.41171  -0.40888  -0.40852
  Beta  occ. eigenvalues --   -0.40167  -0.39412  -0.38999  -0.35092  -0.33534
  Beta  occ. eigenvalues --   -0.33386
  Beta virt. eigenvalues --   -0.03560  -0.00483   0.00924   0.01240   0.01319
  Beta virt. eigenvalues --    0.01677   0.02219   0.02609   0.02783   0.03333
  Beta virt. eigenvalues --    0.03843   0.04371   0.04494   0.04926   0.05341
  Beta virt. eigenvalues --    0.05659   0.05822   0.06124   0.06555   0.06948
  Beta virt. eigenvalues --    0.07309   0.07433   0.08196   0.08548   0.08933
  Beta virt. eigenvalues --    0.09298   0.09402   0.09862   0.10077   0.10405
  Beta virt. eigenvalues --    0.10843   0.11148   0.11310   0.11596   0.12040
  Beta virt. eigenvalues --    0.12794   0.13058   0.13297   0.13644   0.13937
  Beta virt. eigenvalues --    0.14156   0.14385   0.14443   0.14565   0.14913
  Beta virt. eigenvalues --    0.15175   0.15424   0.15543   0.15715   0.15916
  Beta virt. eigenvalues --    0.16180   0.16388   0.16995   0.17154   0.17263
  Beta virt. eigenvalues --    0.17512   0.17542   0.17636   0.17873   0.18330
  Beta virt. eigenvalues --    0.18881   0.19056   0.19141   0.19338   0.19587
  Beta virt. eigenvalues --    0.19819   0.20107   0.20366   0.20592   0.20813
  Beta virt. eigenvalues --    0.20997   0.21690   0.21810   0.22111   0.22702
  Beta virt. eigenvalues --    0.22774   0.22941   0.23434   0.23919   0.24047
  Beta virt. eigenvalues --    0.24368   0.24920   0.25275   0.25313   0.25717
  Beta virt. eigenvalues --    0.25965   0.26460   0.26982   0.27076   0.27352
  Beta virt. eigenvalues --    0.27559   0.27822   0.28187   0.28456   0.28575
  Beta virt. eigenvalues --    0.28892   0.29252   0.29695   0.30049   0.30333
  Beta virt. eigenvalues --    0.30690   0.31048   0.31083   0.31759   0.32368
  Beta virt. eigenvalues --    0.32645   0.33195   0.33347   0.33516   0.33762
  Beta virt. eigenvalues --    0.34261   0.34536   0.35004   0.35463   0.35771
  Beta virt. eigenvalues --    0.36036   0.36229   0.36277   0.36721   0.37020
  Beta virt. eigenvalues --    0.37077   0.37876   0.37953   0.38194   0.39035
  Beta virt. eigenvalues --    0.39356   0.39867   0.40038   0.40191   0.40678
  Beta virt. eigenvalues --    0.41057   0.41868   0.42121   0.42958   0.43181
  Beta virt. eigenvalues --    0.43481   0.43838   0.44693   0.44869   0.45348
  Beta virt. eigenvalues --    0.45990   0.46448   0.47388   0.48053   0.48827
  Beta virt. eigenvalues --    0.49014   0.49529   0.50349   0.50496   0.51204
  Beta virt. eigenvalues --    0.51693   0.52588   0.53058   0.53392   0.54522
  Beta virt. eigenvalues --    0.54570   0.55395   0.55763   0.55959   0.57195
  Beta virt. eigenvalues --    0.57667   0.58195   0.58988   0.59115   0.60610
  Beta virt. eigenvalues --    0.61347   0.62352   0.62723   0.62987   0.63364
  Beta virt. eigenvalues --    0.63764   0.64123   0.64677   0.65213   0.65922
  Beta virt. eigenvalues --    0.66584   0.67356   0.68036   0.68302   0.69853
  Beta virt. eigenvalues --    0.70244   0.70941   0.71776   0.72315   0.73246
  Beta virt. eigenvalues --    0.73829   0.74351   0.74849   0.75206   0.75283
  Beta virt. eigenvalues --    0.75715   0.76382   0.76790   0.77612   0.77641
  Beta virt. eigenvalues --    0.78108   0.78660   0.79215   0.79806   0.80377
  Beta virt. eigenvalues --    0.81351   0.81743   0.82161   0.82552   0.83092
  Beta virt. eigenvalues --    0.83818   0.84756   0.85530   0.86159   0.86216
  Beta virt. eigenvalues --    0.86473   0.87479   0.88070   0.88847   0.89886
  Beta virt. eigenvalues --    0.90241   0.92000   0.93836   0.95288   0.96146
  Beta virt. eigenvalues --    0.97828   0.98254   1.00308   1.01413   1.02704
  Beta virt. eigenvalues --    1.03713   1.05603   1.06638   1.06647   1.07982
  Beta virt. eigenvalues --    1.09537   1.09942   1.10416   1.11062   1.13090
  Beta virt. eigenvalues --    1.13986   1.15725   1.16024   1.16507   1.17161
  Beta virt. eigenvalues --    1.18410   1.18558   1.19255   1.20092   1.21635
  Beta virt. eigenvalues --    1.23321   1.23677   1.23845   1.24600   1.25964
  Beta virt. eigenvalues --    1.26327   1.26744   1.27166   1.27736   1.28374
  Beta virt. eigenvalues --    1.29463   1.30604   1.31099   1.32486   1.33474
  Beta virt. eigenvalues --    1.34302   1.35862   1.36135   1.36758   1.38622
  Beta virt. eigenvalues --    1.39943   1.40194   1.42024   1.43406   1.44205
  Beta virt. eigenvalues --    1.47322   1.48339   1.48912   1.50470   1.50675
  Beta virt. eigenvalues --    1.51437   1.51938   1.53474   1.54526   1.55411
  Beta virt. eigenvalues --    1.56039   1.56398   1.56960   1.57382   1.57800
  Beta virt. eigenvalues --    1.59332   1.60012   1.61308   1.62208   1.63204
  Beta virt. eigenvalues --    1.63625   1.64249   1.65204   1.66803   1.67665
  Beta virt. eigenvalues --    1.68195   1.68579   1.68922   1.69682   1.70429
  Beta virt. eigenvalues --    1.70728   1.71141   1.71604   1.72802   1.73522
  Beta virt. eigenvalues --    1.74165   1.75254   1.75971   1.77092   1.77330
  Beta virt. eigenvalues --    1.78331   1.78879   1.79066   1.80102   1.80277
  Beta virt. eigenvalues --    1.82348   1.82606   1.82775   1.83870   1.84313
  Beta virt. eigenvalues --    1.85375   1.86698   1.87387   1.88175   1.88724
  Beta virt. eigenvalues --    1.90109   1.90190   1.91143   1.91546   1.92225
  Beta virt. eigenvalues --    1.93677   1.95307   1.96734   1.97016   1.98655
  Beta virt. eigenvalues --    1.99289   1.99331   2.00481   2.02677   2.04765
  Beta virt. eigenvalues --    2.05755   2.06651   2.07551   2.09256   2.09682
  Beta virt. eigenvalues --    2.11375   2.11817   2.11965   2.12619   2.14796
  Beta virt. eigenvalues --    2.15716   2.16163   2.17260   2.18164   2.18198
  Beta virt. eigenvalues --    2.18747   2.19955   2.21293   2.22512   2.23394
  Beta virt. eigenvalues --    2.24176   2.25780   2.26838   2.27264   2.28519
  Beta virt. eigenvalues --    2.29635   2.30938   2.31479   2.33555   2.34819
  Beta virt. eigenvalues --    2.36691   2.37390   2.39265   2.40667   2.41799
  Beta virt. eigenvalues --    2.42835   2.43712   2.45197   2.45865   2.46939
  Beta virt. eigenvalues --    2.47221   2.50843   2.51880   2.52459   2.53043
  Beta virt. eigenvalues --    2.59480   2.59959   2.60367   2.62300   2.62612
  Beta virt. eigenvalues --    2.64010   2.64245   2.64518   2.64730   2.64950
  Beta virt. eigenvalues --    2.65908   2.66993   2.67188   2.68210   2.69112
  Beta virt. eigenvalues --    2.69309   2.70206   2.71092   2.72667   2.73020
  Beta virt. eigenvalues --    2.74224   2.75014   2.75550   2.76005   2.76490
  Beta virt. eigenvalues --    2.77415   2.78496   2.79350   2.80194   2.81562
  Beta virt. eigenvalues --    2.82088   2.83263   2.85222   2.85541   2.87080
  Beta virt. eigenvalues --    2.88791   2.89054   2.90068   2.90727   2.91547
  Beta virt. eigenvalues --    2.93117   2.94602   2.96183   2.97755   3.01240
  Beta virt. eigenvalues --    3.02483   3.03227   3.04818   3.05320   3.06136
  Beta virt. eigenvalues --    3.07784   3.08793   3.10310   3.10675   3.11648
  Beta virt. eigenvalues --    3.12897   3.14051   3.16510   3.17232   3.18427
  Beta virt. eigenvalues --    3.19004   3.20350   3.21616   3.23384   3.24909
  Beta virt. eigenvalues --    3.26491   3.27940   3.29218   3.29385   3.31073
  Beta virt. eigenvalues --    3.31700   3.33464   3.34562   3.35224   3.36168
  Beta virt. eigenvalues --    3.37029   3.39830   3.40684   3.42205   3.44451
  Beta virt. eigenvalues --    3.45491   3.47839   3.50960   3.52163   3.61113
  Beta virt. eigenvalues --    3.62512   3.74572   3.74955   3.76715   3.77910
  Beta virt. eigenvalues --    3.82328   3.86081   3.88342   3.89952   3.94854
  Beta virt. eigenvalues --    3.95092   3.95316   3.95883   3.97577   3.98732
  Beta virt. eigenvalues --    4.00620   4.00958   4.01109   4.01867   4.02666
  Beta virt. eigenvalues --    4.04099   4.07516   4.08962   4.09787   4.10444
  Beta virt. eigenvalues --    4.12794   4.13865   4.15779   4.16581   4.22119
  Beta virt. eigenvalues --    4.24564   4.25240   4.28346   4.31148   4.37339
  Beta virt. eigenvalues --    4.41546   4.44142   4.46015   4.47136   4.51844
  Beta virt. eigenvalues --    4.53378   4.91824   4.92440   4.99627   5.01006
  Beta virt. eigenvalues --    5.20322   5.23450   5.24399   5.27860   5.30301
  Beta virt. eigenvalues --    5.33181   5.47899   5.49204   5.61613   5.62112
  Beta virt. eigenvalues --    5.66596   5.68845   5.85396   5.86732   5.87682
  Beta virt. eigenvalues --    5.92138   6.12890   6.14189   7.67292   7.70403
  Beta virt. eigenvalues --    7.73599   7.84343   7.93652  10.12440  10.22098
  Beta virt. eigenvalues --   10.25366  10.35005  24.22639  24.23873  24.26625
  Beta virt. eigenvalues --   24.27327  24.28281  24.28888  24.41563  24.42306
  Beta virt. eigenvalues --   24.42870  24.43066  26.36559  26.65045  26.88150
  Beta virt. eigenvalues --   33.07194  36.11566  36.15809  43.79053  43.81166
  Beta virt. eigenvalues --   43.88809  50.49209  50.49563  50.53663  50.55816
  Beta virt. eigenvalues --   50.62284  50.63893 185.57849 217.18227 982.36164
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   33.086767 -11.154105   0.274176   0.089517  -0.093171   0.065808
     2  C  -11.154105  12.541694  -0.830154  -0.085013  -0.061233   0.072194
     3  C    0.274176  -0.830154   6.272223   0.404603   0.447540   0.342668
     4  H    0.089517  -0.085013   0.404603   0.569068  -0.023525  -0.041348
     5  H   -0.093171  -0.061233   0.447540  -0.023525   0.526790  -0.032106
     6  H    0.065808   0.072194   0.342668  -0.041348  -0.032106   0.513006
     7  C    0.624334  -0.766673  -0.154649   0.026939   0.003629  -0.029561
     8  H   -0.246028  -0.016024   0.029688  -0.003405   0.005613  -0.005703
     9  H   -0.021913   0.104940  -0.028227  -0.002561  -0.001405   0.012627
    10  H    0.013716  -0.045253   0.011505   0.002988  -0.000379   0.002455
    11  C  -10.886508   3.302065   0.129391  -0.068998   0.049222  -0.059880
    12  O   -0.567877   0.101622   0.021236   0.005248   0.001100  -0.003241
    13  N   -4.155199   1.621299  -0.009800  -0.017055   0.015016  -0.010434
    14  H    0.049779   0.014368  -0.014529   0.001850   0.000183  -0.001964
    15  H    0.042605  -0.027630  -0.003597  -0.000342   0.000081   0.000045
    16  Cu  -0.023025   0.122285   0.039374  -0.004651   0.001022  -0.003859
    17  H   -0.000005  -0.000005   0.000029   0.000010   0.000000   0.000000
    18  H   -0.006471   0.001522  -0.000184  -0.000089   0.000003  -0.000007
    19  H    0.002776  -0.000867   0.000079   0.000039  -0.000002   0.000000
    20  C   -0.009399   0.002853  -0.000330  -0.000033   0.000006  -0.000009
    21  C    0.001754   0.000492   0.000460   0.000150   0.000005   0.000008
    22  H   -0.000567   0.000023   0.000000  -0.000004   0.000000   0.000000
    23  C    0.002526  -0.000339   0.000001  -0.000007  -0.000001   0.000001
    24  H    0.000182  -0.000053  -0.000003   0.000002   0.000000   0.000000
    25  O   -0.001397  -0.000098  -0.000019  -0.000001   0.000000   0.000000
    26  C    0.001764  -0.068121   0.008121   0.001377  -0.000304  -0.000046
    27  H   -0.000703   0.000162  -0.000018  -0.000001   0.000001   0.000000
    28  N   -0.285178   0.041640  -0.003637  -0.000412   0.000261  -0.000108
    29  C    0.015251   0.036259  -0.003272  -0.001221   0.000235   0.000090
    30  O   -0.073645   0.007051  -0.000591   0.000010   0.000020  -0.000028
    31  H   -0.000686   0.000430  -0.000018  -0.000012   0.000002   0.000002
    32  H    0.000136  -0.000010   0.000003   0.000000   0.000000   0.000000
    33  O    0.031383  -0.001450  -0.000148   0.000374  -0.000013  -0.000029
    34  O    0.172942  -0.018705   0.002455   0.000010   0.000019   0.000175
    35  Cl  -0.312295   0.007923  -0.013802  -0.001734   0.001955  -0.000558
    36  H   -0.029283   0.003196  -0.000927  -0.000564   0.000074   0.000030
    37  H    0.003279   0.000801  -0.000030  -0.000052  -0.000003   0.000012
    38  H   -0.070136   0.007187  -0.000226  -0.000208   0.000225  -0.000128
    39  H   -0.023190  -0.000403   0.000464   0.000283   0.000002  -0.000087
    40  H   -0.174386   0.720097  -0.147714  -0.018357  -0.010930   0.000058
    41  H    1.112581  -0.206611  -0.014566  -0.000932  -0.004680   0.006996
    42  O   -0.094494  -0.046354   0.004680  -0.011536   0.003998  -0.007719
    43  H   -0.150221   0.045580  -0.002821  -0.003115   0.000476  -0.001656
    44  H    0.012870  -0.001620   0.000042   0.000183  -0.000016   0.000005
    45  H    0.052233  -0.015538   0.003218   0.000669   0.000016   0.000151
    46  H   -0.002286  -0.010620   0.001999   0.000316   0.000002  -0.000008
               7          8          9         10         11         12
     1  C    0.624334  -0.246028  -0.021913   0.013716 -10.886508  -0.567877
     2  C   -0.766673  -0.016024   0.104940  -0.045253   3.302065   0.101622
     3  C   -0.154649   0.029688  -0.028227   0.011505   0.129391   0.021236
     4  H    0.026939  -0.003405  -0.002561   0.002988  -0.068998   0.005248
     5  H    0.003629   0.005613  -0.001405  -0.000379   0.049222   0.001100
     6  H   -0.029561  -0.005703   0.012627   0.002455  -0.059880  -0.003241
     7  C    6.461485   0.475108   0.342088   0.386831  -0.638446   0.012412
     8  H    0.475108   0.621191  -0.049679  -0.024619   0.007547  -0.000067
     9  H    0.342088  -0.049679   0.517842  -0.028351  -0.004206   0.000007
    10  H    0.386831  -0.024619  -0.028351   0.521618  -0.001912   0.000518
    11  C   -0.638446   0.007547  -0.004206  -0.001912  12.208538   0.515889
    12  O    0.012412  -0.000067   0.000007   0.000518   0.515889   8.109193
    13  N   -0.051303   0.055469  -0.008922  -0.001500   1.442128   0.060131
    14  H   -0.047744  -0.037205  -0.000135   0.001182   0.078507   0.010946
    15  H    0.024413   0.000353   0.004123  -0.002311  -0.043991  -0.006581
    16  Cu   0.158969   0.081547  -0.011683   0.003408  -1.078833   0.123868
    17  H   -0.000050  -0.000029   0.000000   0.000004   0.000785   0.000283
    18  H   -0.000263  -0.000083   0.000006  -0.000010   0.005361  -0.000302
    19  H   -0.000002  -0.000008   0.000001   0.000001   0.000145   0.000482
    20  C    0.000004  -0.000087   0.000015  -0.000006  -0.004557  -0.004528
    21  C    0.000411   0.000210  -0.000066   0.000046   0.006515   0.013504
    22  H   -0.000003   0.000005   0.000000   0.000000   0.000405   0.000066
    23  C    0.000015  -0.000039  -0.000003   0.000004  -0.001965   0.000556
    24  H    0.000009  -0.000004   0.000001   0.000000  -0.000200  -0.000026
    25  O    0.000013  -0.000054   0.000001   0.000000   0.001153   0.000153
    26  C   -0.001093  -0.001655  -0.000093   0.000218   0.139330  -0.002257
    27  H    0.000015   0.000006   0.000000   0.000000  -0.000323  -0.000089
    28  N    0.009563   0.004892  -0.000516   0.000072   0.061781  -0.003609
    29  C    0.003711   0.001564  -0.000237   0.000213  -0.147374   0.000873
    30  O    0.001005   0.000522  -0.000024   0.000000   0.038639   0.007245
    31  H   -0.000066   0.000033  -0.000007   0.000003  -0.000001   0.000120
    32  H   -0.000002  -0.000002   0.000000   0.000000   0.000020   0.000020
    33  O    0.000389   0.000062  -0.000017   0.000009  -0.032289   0.006533
    34  O    0.001898   0.000563  -0.000014   0.000058  -0.084603  -0.027591
    35  Cl  -0.021175  -0.016369   0.000269  -0.000627   0.430921  -0.001130
    36  H    0.000611   0.000153   0.000030  -0.000032   0.016499   0.005224
    37  H    0.000045   0.000015  -0.000007   0.000005  -0.005055  -0.002797
    38  H   -0.000474  -0.000147   0.000142  -0.000064   0.028609   0.016805
    39  H   -0.000872  -0.000488  -0.000030   0.000034   0.021590   0.002751
    40  H   -0.169579  -0.017972   0.009527  -0.015489   0.076795  -0.009255
    41  H   -0.087936  -0.010887   0.001623   0.002478  -0.300682  -0.023616
    42  O    0.001849   0.000053   0.001061   0.000123   0.435780  -0.096311
    43  H   -0.006944   0.000187  -0.000386  -0.000145   0.110421  -0.006084
    44  H   -0.000258  -0.000235   0.000026   0.000016   0.002521   0.000036
    45  H    0.005558   0.002527  -0.000122   0.000103  -0.057763   0.003143
    46  H   -0.001939  -0.000058  -0.000160   0.000012   0.067922  -0.009164
              13         14         15         16         17         18
     1  C   -4.155199   0.049779   0.042605  -0.023025  -0.000005  -0.006471
     2  C    1.621299   0.014368  -0.027630   0.122285  -0.000005   0.001522
     3  C   -0.009800  -0.014529  -0.003597   0.039374   0.000029  -0.000184
     4  H   -0.017055   0.001850  -0.000342  -0.004651   0.000010  -0.000089
     5  H    0.015016   0.000183   0.000081   0.001022   0.000000   0.000003
     6  H   -0.010434  -0.001964   0.000045  -0.003859   0.000000  -0.000007
     7  C   -0.051303  -0.047744   0.024413   0.158969  -0.000050  -0.000263
     8  H    0.055469  -0.037205   0.000353   0.081547  -0.000029  -0.000083
     9  H   -0.008922  -0.000135   0.004123  -0.011683   0.000000   0.000006
    10  H   -0.001500   0.001182  -0.002311   0.003408   0.000004  -0.000010
    11  C    1.442128   0.078507  -0.043991  -1.078833   0.000785   0.005361
    12  O    0.060131   0.010946  -0.006581   0.123868   0.000283  -0.000302
    13  N    7.647954   0.349311   0.308443  -0.194577  -0.000027   0.004055
    14  H    0.349311   0.514130  -0.051543  -0.177989   0.000373   0.001542
    15  H    0.308443  -0.051543   0.365640   0.064887  -0.000199  -0.000057
    16  Cu  -0.194577  -0.177989   0.064887  33.242071   0.006394   0.061697
    17  H   -0.000027   0.000373  -0.000199   0.006394   0.514754  -0.010548
    18  H    0.004055   0.001542  -0.000057   0.061697  -0.010548   0.599855
    19  H   -0.000571  -0.000024  -0.000039  -0.004885   0.013282  -0.049583
    20  C    0.006565   0.001724  -0.000076   0.211362  -0.112342   0.418197
    21  C    0.000742  -0.001395   0.001100  -0.562091   0.728566  -0.056044
    22  H   -0.000115  -0.000093   0.000024  -0.003276   0.013519  -0.005653
    23  C    0.000738   0.001682  -0.000424  -0.075050  -0.172458   0.028851
    24  H    0.000176   0.000068  -0.000045  -0.010468  -0.010560  -0.003658
    25  O    0.000061   0.001037   0.000097  -0.046229  -0.011014   0.000775
    26  C   -0.122587   0.016802  -0.012884  -0.094991  -0.067668  -0.053704
    27  H    0.000046  -0.000114   0.000047  -0.007940  -0.015544  -0.032363
    28  N   -0.059742  -0.033629   0.007055  -1.047061  -0.025497  -0.005855
    29  C    0.001289  -0.005018  -0.001641  -0.351477  -0.107234   0.010089
    30  O   -0.018194  -0.005105   0.000902   0.163697   0.000295  -0.000715
    31  H    0.000089   0.000110  -0.000203   0.012362   0.001591   0.000414
    32  H    0.000042   0.000075  -0.000014   0.003126  -0.009758   0.006418
    33  O   -0.004165  -0.000843  -0.000056  -0.019924  -0.000083   0.001266
    34  O   -0.118605  -0.006308   0.005093   0.063502  -0.000122   0.000431
    35  Cl   0.110124   0.130872  -0.012192  -1.164615   0.001023  -0.008406
    36  H    0.001688  -0.000677   0.001604  -0.011647  -0.000242  -0.000418
    37  H   -0.000414  -0.000090  -0.000098   0.010862  -0.000264   0.000215
    38  H    0.007280   0.000177   0.001079   0.022066   0.000298  -0.002024
    39  H    0.018065   0.004526  -0.005960  -0.003502   0.000198   0.000103
    40  H    0.014176   0.011463   0.006885  -0.025991  -0.000052   0.001228
    41  H   -0.192013   0.015786  -0.009017  -0.052795   0.000052  -0.000055
    42  O    0.003288  -0.000069  -0.001262  -0.002858  -0.000002  -0.000070
    43  H    0.008273   0.000753  -0.001197  -0.009113   0.000005   0.000122
    44  H    0.000283   0.001944   0.000262   0.075295   0.017004   0.003062
    45  H   -0.044320  -0.026912   0.002379  -0.049260  -0.004185  -0.063999
    46  H    0.005690   0.004480  -0.001247  -0.201897   0.007689  -0.003202
              19         20         21         22         23         24
     1  C    0.002776  -0.009399   0.001754  -0.000567   0.002526   0.000182
     2  C   -0.000867   0.002853   0.000492   0.000023  -0.000339  -0.000053
     3  C    0.000079  -0.000330   0.000460   0.000000   0.000001  -0.000003
     4  H    0.000039  -0.000033   0.000150  -0.000004  -0.000007   0.000002
     5  H   -0.000002   0.000006   0.000005   0.000000  -0.000001   0.000000
     6  H    0.000000  -0.000009   0.000008   0.000000   0.000001   0.000000
     7  C   -0.000002   0.000004   0.000411  -0.000003   0.000015   0.000009
     8  H   -0.000008  -0.000087   0.000210   0.000005  -0.000039  -0.000004
     9  H    0.000001   0.000015  -0.000066   0.000000  -0.000003   0.000001
    10  H    0.000001  -0.000006   0.000046   0.000000   0.000004   0.000000
    11  C    0.000145  -0.004557   0.006515   0.000405  -0.001965  -0.000200
    12  O    0.000482  -0.004528   0.013504   0.000066   0.000556  -0.000026
    13  N   -0.000571   0.006565   0.000742  -0.000115   0.000738   0.000176
    14  H   -0.000024   0.001724  -0.001395  -0.000093   0.001682   0.000068
    15  H   -0.000039  -0.000076   0.001100   0.000024  -0.000424  -0.000045
    16  Cu  -0.004885   0.211362  -0.562091  -0.003276  -0.075050  -0.010468
    17  H    0.013282  -0.112342   0.728566   0.013519  -0.172458  -0.010560
    18  H   -0.049583   0.418197  -0.056044  -0.005653   0.028851  -0.003658
    19  H    0.534677   0.321624   0.166430   0.011176  -0.059582  -0.003069
    20  C    0.321624   6.549912  -1.875126  -0.048736  -0.042614   0.047740
    21  C    0.166430  -1.875126  11.830834   0.221451  -0.482337  -0.167587
    22  H    0.011176  -0.048736   0.221451   0.527314   0.319364  -0.045440
    23  C   -0.059582  -0.042614  -0.482337   0.319364   6.223107   0.437365
    24  H   -0.003069   0.047740  -0.167587  -0.045440   0.437365   0.546876
    25  O    0.000142   0.028863  -0.063705   0.000523   0.001257   0.002109
    26  C   -0.038165   1.192681  -4.443951  -0.112141  -0.467199   0.090143
    27  H   -0.034967   0.447570  -0.127251   0.001775   0.019562   0.004449
    28  N   -0.014591  -0.148268   0.024013  -0.001946   0.147543   0.006857
    29  C   -0.046383  -0.121591   0.010735  -0.021341   0.496701  -0.017693
    30  O    0.000154   0.016327  -0.029804   0.001398  -0.031237   0.000458
    31  H   -0.000541  -0.009791  -0.001607   0.000558   0.011625  -0.007394
    32  H    0.000815  -0.003883  -0.096031  -0.026899   0.409276  -0.022443
    33  O    0.007099  -0.033348   0.013291   0.000244   0.003561   0.000125
    34  O   -0.000763  -0.005171   0.020545  -0.000078   0.001932  -0.000085
    35  Cl   0.001956  -0.008889   0.007306  -0.000036   0.007163   0.001141
    36  H    0.000007   0.000476  -0.005679  -0.000221   0.000715   0.000341
    37  H   -0.003139   0.005507  -0.004894  -0.000090   0.001235   0.000038
    38  H    0.000167   0.006378  -0.006230   0.000071  -0.002745  -0.000015
    39  H    0.000067   0.000433   0.004837   0.000360  -0.000754  -0.000110
    40  H   -0.000172   0.000566  -0.001536   0.000023  -0.000097  -0.000028
    41  H    0.000103  -0.000609   0.000848  -0.000015   0.000120   0.000000
    42  O    0.000013   0.000067  -0.000037  -0.000001   0.000000   0.000004
    43  H    0.000030  -0.000088  -0.000213   0.000013  -0.000041   0.000006
    44  H    0.006658  -0.032827   0.115291   0.007048  -0.092652  -0.006466
    45  H    0.010444  -0.024665   0.095588  -0.000546  -0.049064   0.003439
    46  H    0.007362  -0.051112   0.179833   0.004341   0.010787  -0.001677
              25         26         27         28         29         30
     1  C   -0.001397   0.001764  -0.000703  -0.285178   0.015251  -0.073645
     2  C   -0.000098  -0.068121   0.000162   0.041640   0.036259   0.007051
     3  C   -0.000019   0.008121  -0.000018  -0.003637  -0.003272  -0.000591
     4  H   -0.000001   0.001377  -0.000001  -0.000412  -0.001221   0.000010
     5  H    0.000000  -0.000304   0.000001   0.000261   0.000235   0.000020
     6  H    0.000000  -0.000046   0.000000  -0.000108   0.000090  -0.000028
     7  C    0.000013  -0.001093   0.000015   0.009563   0.003711   0.001005
     8  H   -0.000054  -0.001655   0.000006   0.004892   0.001564   0.000522
     9  H    0.000001  -0.000093   0.000000  -0.000516  -0.000237  -0.000024
    10  H    0.000000   0.000218   0.000000   0.000072   0.000213   0.000000
    11  C    0.001153   0.139330  -0.000323   0.061781  -0.147374   0.038639
    12  O    0.000153  -0.002257  -0.000089  -0.003609   0.000873   0.007245
    13  N    0.000061  -0.122587   0.000046  -0.059742   0.001289  -0.018194
    14  H    0.001037   0.016802  -0.000114  -0.033629  -0.005018  -0.005105
    15  H    0.000097  -0.012884   0.000047   0.007055  -0.001641   0.000902
    16  Cu  -0.046229  -0.094991  -0.007940  -1.047061  -0.351477   0.163697
    17  H   -0.011014  -0.067668  -0.015544  -0.025497  -0.107234   0.000295
    18  H    0.000775  -0.053704  -0.032363  -0.005855   0.010089  -0.000715
    19  H    0.000142  -0.038165  -0.034967  -0.014591  -0.046383   0.000154
    20  C    0.028863   1.192681   0.447570  -0.148268  -0.121591   0.016327
    21  C   -0.063705  -4.443951  -0.127251   0.024013   0.010735  -0.029804
    22  H    0.000523  -0.112141   0.001775  -0.001946  -0.021341   0.001398
    23  C    0.001257  -0.467199   0.019562   0.147543   0.496701  -0.031237
    24  H    0.002109   0.090143   0.004449   0.006857  -0.017693   0.000458
    25  O    7.820894   0.171946   0.000328  -0.014058   0.153078  -0.075696
    26  C    0.171946  16.271316   0.014920  -2.067973  -4.072468   0.012062
    27  H    0.000328   0.014920   0.534999   0.021976   0.011735   0.000439
    28  N   -0.014058  -2.067973   0.021976   8.622227   0.942008   0.019800
    29  C    0.153078  -4.072468   0.011735   0.942008   8.580219   0.261779
    30  O   -0.075696   0.012062   0.000439   0.019800   0.261779   7.988694
    31  H    0.230856  -0.116881  -0.000240   0.005893   0.108942  -0.008354
    32  H   -0.001695   0.067760  -0.003743  -0.016361  -0.008039  -0.000809
    33  O    0.000054  -0.086138  -0.001807   0.122393   0.026939  -0.000191
    34  O   -0.002486   0.079757  -0.000176  -0.084451   0.026021  -0.012058
    35  Cl   0.004163   0.114254  -0.000513   0.072764   0.047084  -0.002755
    36  H    0.000064   0.009357   0.000186   0.028344  -0.009295   0.002040
    37  H   -0.000030  -0.006526   0.000147   0.000866   0.004432  -0.000181
    38  H    0.000053   0.016852   0.000811  -0.026210  -0.009320   0.001132
    39  H    0.000146   0.007793   0.000020  -0.006617  -0.011536  -0.002818
    40  H    0.000046  -0.009726  -0.000024  -0.006116  -0.003188   0.000321
    41  H    0.000019   0.003547  -0.000036  -0.005034  -0.001146  -0.001968
    42  O   -0.000001  -0.000274   0.000005  -0.000569   0.000506   0.000105
    43  H    0.000000   0.002025  -0.000010   0.000906  -0.001633   0.000188
    44  H   -0.010400   0.332103  -0.006688  -0.060704  -0.066299  -0.005540
    45  H   -0.008061   0.097655   0.005998   0.274320  -0.017640  -0.002223
    46  H    0.003401   0.103923  -0.005685   0.124984  -0.106445   0.001193
              31         32         33         34         35         36
     1  C   -0.000686   0.000136   0.031383   0.172942  -0.312295  -0.029283
     2  C    0.000430  -0.000010  -0.001450  -0.018705   0.007923   0.003196
     3  C   -0.000018   0.000003  -0.000148   0.002455  -0.013802  -0.000927
     4  H   -0.000012   0.000000   0.000374   0.000010  -0.001734  -0.000564
     5  H    0.000002   0.000000  -0.000013   0.000019   0.001955   0.000074
     6  H    0.000002   0.000000  -0.000029   0.000175  -0.000558   0.000030
     7  C   -0.000066  -0.000002   0.000389   0.001898  -0.021175   0.000611
     8  H    0.000033  -0.000002   0.000062   0.000563  -0.016369   0.000153
     9  H   -0.000007   0.000000  -0.000017  -0.000014   0.000269   0.000030
    10  H    0.000003   0.000000   0.000009   0.000058  -0.000627  -0.000032
    11  C   -0.000001   0.000020  -0.032289  -0.084603   0.430921   0.016499
    12  O    0.000120   0.000020   0.006533  -0.027591  -0.001130   0.005224
    13  N    0.000089   0.000042  -0.004165  -0.118605   0.110124   0.001688
    14  H    0.000110   0.000075  -0.000843  -0.006308   0.130872  -0.000677
    15  H   -0.000203  -0.000014  -0.000056   0.005093  -0.012192   0.001604
    16  Cu   0.012362   0.003126  -0.019924   0.063502  -1.164615  -0.011647
    17  H    0.001591  -0.009758  -0.000083  -0.000122   0.001023  -0.000242
    18  H    0.000414   0.006418   0.001266   0.000431  -0.008406  -0.000418
    19  H   -0.000541   0.000815   0.007099  -0.000763   0.001956   0.000007
    20  C   -0.009791  -0.003883  -0.033348  -0.005171  -0.008889   0.000476
    21  C   -0.001607  -0.096031   0.013291   0.020545   0.007306  -0.005679
    22  H    0.000558  -0.026899   0.000244  -0.000078  -0.000036  -0.000221
    23  C    0.011625   0.409276   0.003561   0.001932   0.007163   0.000715
    24  H   -0.007394  -0.022443   0.000125  -0.000085   0.001141   0.000341
    25  O    0.230856  -0.001695   0.000054  -0.002486   0.004163   0.000064
    26  C   -0.116881   0.067760  -0.086138   0.079757   0.114254   0.009357
    27  H   -0.000240  -0.003743  -0.001807  -0.000176  -0.000513   0.000186
    28  N    0.005893  -0.016361   0.122393  -0.084451   0.072764   0.028344
    29  C    0.108942  -0.008039   0.026939   0.026021   0.047084  -0.009295
    30  O   -0.008354  -0.000809  -0.000191  -0.012058  -0.002755   0.002040
    31  H    0.407724   0.000440   0.000105  -0.000182   0.000028  -0.000077
    32  H    0.000440   0.527984  -0.000101   0.000234  -0.000038  -0.000120
    33  O    0.000105  -0.000101   8.051681   0.000496   0.004945   0.000698
    34  O   -0.000182   0.000234   0.000496   7.886364  -0.012576   0.289129
    35  Cl   0.000028  -0.000038   0.004945  -0.012576  18.152532   0.001860
    36  H   -0.000077  -0.000120   0.000698   0.289129   0.001860   0.386317
    37  H    0.000012   0.000046   0.292596   0.000472  -0.001296  -0.000439
    38  H   -0.000035  -0.000121   0.269467  -0.002218   0.002753   0.000588
    39  H    0.000458   0.000030  -0.001400   0.298512   0.001729  -0.032657
    40  H    0.000008  -0.000001  -0.000124   0.000063   0.040208   0.000128
    41  H    0.000046   0.000008   0.000308   0.000808   0.004780  -0.002100
    42  O   -0.000004  -0.000001   0.000545  -0.003222  -0.000919  -0.000766
    43  H   -0.000003  -0.000002  -0.001091  -0.001212   0.003882  -0.000064
    44  H    0.003315   0.001285  -0.000278  -0.005605   0.002347   0.000916
    45  H   -0.000365  -0.002568  -0.005621  -0.000867   0.039535   0.002342
    46  H   -0.000337   0.001385  -0.018063   0.018315   0.052149  -0.006849
              37         38         39         40         41         42
     1  C    0.003279  -0.070136  -0.023190  -0.174386   1.112581  -0.094494
     2  C    0.000801   0.007187  -0.000403   0.720097  -0.206611  -0.046354
     3  C   -0.000030  -0.000226   0.000464  -0.147714  -0.014566   0.004680
     4  H   -0.000052  -0.000208   0.000283  -0.018357  -0.000932  -0.011536
     5  H   -0.000003   0.000225   0.000002  -0.010930  -0.004680   0.003998
     6  H    0.000012  -0.000128  -0.000087   0.000058   0.006996  -0.007719
     7  C    0.000045  -0.000474  -0.000872  -0.169579  -0.087936   0.001849
     8  H    0.000015  -0.000147  -0.000488  -0.017972  -0.010887   0.000053
     9  H   -0.000007   0.000142  -0.000030   0.009527   0.001623   0.001061
    10  H    0.000005  -0.000064   0.000034  -0.015489   0.002478   0.000123
    11  C   -0.005055   0.028609   0.021590   0.076795  -0.300682   0.435780
    12  O   -0.002797   0.016805   0.002751  -0.009255  -0.023616  -0.096311
    13  N   -0.000414   0.007280   0.018065   0.014176  -0.192013   0.003288
    14  H   -0.000090   0.000177   0.004526   0.011463   0.015786  -0.000069
    15  H   -0.000098   0.001079  -0.005960   0.006885  -0.009017  -0.001262
    16  Cu   0.010862   0.022066  -0.003502  -0.025991  -0.052795  -0.002858
    17  H   -0.000264   0.000298   0.000198  -0.000052   0.000052  -0.000002
    18  H    0.000215  -0.002024   0.000103   0.001228  -0.000055  -0.000070
    19  H   -0.003139   0.000167   0.000067  -0.000172   0.000103   0.000013
    20  C    0.005507   0.006378   0.000433   0.000566  -0.000609   0.000067
    21  C   -0.004894  -0.006230   0.004837  -0.001536   0.000848  -0.000037
    22  H   -0.000090   0.000071   0.000360   0.000023  -0.000015  -0.000001
    23  C    0.001235  -0.002745  -0.000754  -0.000097   0.000120   0.000000
    24  H    0.000038  -0.000015  -0.000110  -0.000028   0.000000   0.000004
    25  O   -0.000030   0.000053   0.000146   0.000046   0.000019  -0.000001
    26  C   -0.006526   0.016852   0.007793  -0.009726   0.003547  -0.000274
    27  H    0.000147   0.000811   0.000020  -0.000024  -0.000036   0.000005
    28  N    0.000866  -0.026210  -0.006617  -0.006116  -0.005034  -0.000569
    29  C    0.004432  -0.009320  -0.011536  -0.003188  -0.001146   0.000506
    30  O   -0.000181   0.001132  -0.002818   0.000321  -0.001968   0.000105
    31  H    0.000012  -0.000035   0.000458   0.000008   0.000046  -0.000004
    32  H    0.000046  -0.000121   0.000030  -0.000001   0.000008  -0.000001
    33  O    0.292596   0.269467  -0.001400  -0.000124   0.000308   0.000545
    34  O    0.000472  -0.002218   0.298512   0.000063   0.000808  -0.003222
    35  Cl  -0.001296   0.002753   0.001729   0.040208   0.004780  -0.000919
    36  H   -0.000439   0.000588  -0.032657   0.000128  -0.002100  -0.000766
    37  H    0.407467  -0.008663  -0.000128  -0.000025   0.000088  -0.000197
    38  H   -0.008663   0.392751   0.001051  -0.000211  -0.002182  -0.001625
    39  H   -0.000128   0.001051   0.376531  -0.000056   0.000681   0.000176
    40  H   -0.000025  -0.000211  -0.000056   0.567349   0.005837   0.003565
    41  H    0.000088  -0.002182   0.000681   0.005837   0.446434  -0.019926
    42  O   -0.000197  -0.001625   0.000176   0.003565  -0.019926   7.676410
    43  H    0.000229  -0.006287   0.000196   0.002245   0.004496   0.289518
    44  H   -0.000568   0.001101  -0.002246  -0.000208   0.000851  -0.000199
    45  H    0.000433   0.007159  -0.001896  -0.014603  -0.000108   0.000769
    46  H   -0.002152  -0.007519   0.003391   0.001435   0.002994  -0.000515
              43         44         45         46
     1  C   -0.150221   0.012870   0.052233  -0.002286
     2  C    0.045580  -0.001620  -0.015538  -0.010620
     3  C   -0.002821   0.000042   0.003218   0.001999
     4  H   -0.003115   0.000183   0.000669   0.000316
     5  H    0.000476  -0.000016   0.000016   0.000002
     6  H   -0.001656   0.000005   0.000151  -0.000008
     7  C   -0.006944  -0.000258   0.005558  -0.001939
     8  H    0.000187  -0.000235   0.002527  -0.000058
     9  H   -0.000386   0.000026  -0.000122  -0.000160
    10  H   -0.000145   0.000016   0.000103   0.000012
    11  C    0.110421   0.002521  -0.057763   0.067922
    12  O   -0.006084   0.000036   0.003143  -0.009164
    13  N    0.008273   0.000283  -0.044320   0.005690
    14  H    0.000753   0.001944  -0.026912   0.004480
    15  H   -0.001197   0.000262   0.002379  -0.001247
    16  Cu  -0.009113   0.075295  -0.049260  -0.201897
    17  H    0.000005   0.017004  -0.004185   0.007689
    18  H    0.000122   0.003062  -0.063999  -0.003202
    19  H    0.000030   0.006658   0.010444   0.007362
    20  C   -0.000088  -0.032827  -0.024665  -0.051112
    21  C   -0.000213   0.115291   0.095588   0.179833
    22  H    0.000013   0.007048  -0.000546   0.004341
    23  C   -0.000041  -0.092652  -0.049064   0.010787
    24  H    0.000006  -0.006466   0.003439  -0.001677
    25  O    0.000000  -0.010400  -0.008061   0.003401
    26  C    0.002025   0.332103   0.097655   0.103923
    27  H   -0.000010  -0.006688   0.005998  -0.005685
    28  N    0.000906  -0.060704   0.274320   0.124984
    29  C   -0.001633  -0.066299  -0.017640  -0.106445
    30  O    0.000188  -0.005540  -0.002223   0.001193
    31  H   -0.000003   0.003315  -0.000365  -0.000337
    32  H   -0.000002   0.001285  -0.002568   0.001385
    33  O   -0.001091  -0.000278  -0.005621  -0.018063
    34  O   -0.001212  -0.005605  -0.000867   0.018315
    35  Cl   0.003882   0.002347   0.039535   0.052149
    36  H   -0.000064   0.000916   0.002342  -0.006849
    37  H    0.000229  -0.000568   0.000433  -0.002152
    38  H   -0.006287   0.001101   0.007159  -0.007519
    39  H    0.000196  -0.002246  -0.001896   0.003391
    40  H    0.002245  -0.000208  -0.014603   0.001435
    41  H    0.004496   0.000851  -0.000108   0.002994
    42  O    0.289518  -0.000199   0.000769  -0.000515
    43  H    0.368080  -0.000036  -0.000727   0.002914
    44  H   -0.000036   0.421046   0.001642  -0.015231
    45  H   -0.000727   0.001642   0.631204  -0.066399
    46  H    0.002914  -0.015231  -0.066399   0.494794
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.133984   0.079729  -0.007531  -0.004754   0.001141  -0.002824
     2  C    0.079729  -0.057038   0.002565   0.001906  -0.000970   0.001376
     3  C   -0.007531   0.002565  -0.001673  -0.000396   0.000032  -0.000070
     4  H   -0.004754   0.001906  -0.000396  -0.000188   0.000053  -0.000042
     5  H    0.001141  -0.000970   0.000032   0.000053  -0.000056   0.000058
     6  H   -0.002824   0.001376  -0.000070  -0.000042   0.000058  -0.000052
     7  C   -0.036491   0.020502  -0.002088  -0.000345   0.000384  -0.000344
     8  H   -0.004951   0.002263   0.000019  -0.000014   0.000070  -0.000016
     9  H   -0.000856  -0.000235  -0.000209   0.000006   0.000002   0.000037
    10  H   -0.000484   0.000573  -0.000220  -0.000048   0.000019  -0.000035
    11  C    0.139044  -0.054525   0.008624   0.003773  -0.000814   0.001924
    12  O   -0.018654   0.001196  -0.000455  -0.000066   0.000042  -0.000008
    13  N    0.045519  -0.025238  -0.000119   0.000393  -0.000098   0.000282
    14  H    0.013170  -0.004016   0.000255   0.000074  -0.000066   0.000038
    15  H   -0.011345   0.003526  -0.000287  -0.000027   0.000030  -0.000023
    16  Cu  -0.030834   0.024850  -0.000426  -0.000836   0.000165  -0.000345
    17  H    0.000036  -0.000013  -0.000001   0.000000   0.000000   0.000000
    18  H   -0.000328  -0.000005  -0.000009  -0.000001   0.000000   0.000000
    19  H   -0.000003  -0.000003  -0.000001   0.000000   0.000000   0.000000
    20  C   -0.000100  -0.000073  -0.000007  -0.000002   0.000000   0.000000
    21  C    0.001197   0.000159   0.000031   0.000008   0.000000   0.000000
    22  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    23  C   -0.000207   0.000029   0.000001   0.000001   0.000000   0.000000
    24  H   -0.000004   0.000001   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000234   0.000020   0.000000   0.000000   0.000000   0.000000
    26  C   -0.012619   0.001358  -0.000133  -0.000045   0.000012  -0.000009
    27  H   -0.000007   0.000004   0.000000   0.000000   0.000000   0.000000
    28  N    0.007481   0.001625   0.000522   0.000093   0.000014   0.000006
    29  C    0.004432  -0.000238   0.000165   0.000034  -0.000002   0.000006
    30  O   -0.004097   0.000510   0.000007   0.000005   0.000004   0.000000
    31  H    0.000005   0.000001   0.000001   0.000000   0.000000   0.000000
    32  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    33  O   -0.001131   0.000131  -0.000003   0.000000   0.000002   0.000000
    34  O   -0.020761   0.001878  -0.000131  -0.000016   0.000013  -0.000006
    35  Cl  -0.031398   0.005186  -0.000016   0.000270   0.000112   0.000067
    36  H    0.000926   0.000085   0.000020   0.000000   0.000001  -0.000001
    37  H    0.000020  -0.000024  -0.000005  -0.000002   0.000000   0.000000
    38  H    0.000449  -0.000035   0.000028   0.000020   0.000000   0.000005
    39  H    0.001746  -0.000255  -0.000002   0.000001  -0.000001   0.000001
    40  H    0.016701  -0.004127   0.000583  -0.000106  -0.000134  -0.000091
    41  H    0.013421  -0.001239   0.000540  -0.000006  -0.000049  -0.000041
    42  O   -0.011828   0.002107  -0.000104  -0.000006   0.000051  -0.000017
    43  H    0.003549  -0.000784   0.000225   0.000163  -0.000012   0.000063
    44  H    0.000743  -0.000111  -0.000006  -0.000002  -0.000001   0.000000
    45  H    0.002931  -0.000195   0.000084  -0.000005  -0.000005  -0.000002
    46  H    0.000464   0.000239   0.000091   0.000032   0.000004   0.000003
               7          8          9         10         11         12
     1  C   -0.036491  -0.004951  -0.000856  -0.000484   0.139044  -0.018654
     2  C    0.020502   0.002263  -0.000235   0.000573  -0.054525   0.001196
     3  C   -0.002088   0.000019  -0.000209  -0.000220   0.008624  -0.000455
     4  H   -0.000345  -0.000014   0.000006  -0.000048   0.003773  -0.000066
     5  H    0.000384   0.000070   0.000002   0.000019  -0.000814   0.000042
     6  H   -0.000344  -0.000016   0.000037  -0.000035   0.001924  -0.000008
     7  C   -0.002002  -0.000666   0.000224  -0.000376   0.017846   0.000176
     8  H   -0.000666  -0.000347   0.000151  -0.000091   0.003221   0.000083
     9  H    0.000224   0.000151   0.000114  -0.000052   0.000574   0.000005
    10  H   -0.000376  -0.000091  -0.000052  -0.000099   0.000751  -0.000032
    11  C    0.017846   0.003221   0.000574   0.000751  -0.134327   0.019666
    12  O    0.000176   0.000083   0.000005  -0.000032   0.019666   0.009015
    13  N    0.008964   0.002086   0.000440  -0.000043  -0.044224  -0.002460
    14  H    0.000857   0.000186  -0.000059   0.000102  -0.008232  -0.000336
    15  H   -0.000569  -0.000034   0.000044  -0.000053   0.007015   0.000247
    16  Cu  -0.005275  -0.002016  -0.000044  -0.000099   0.014059  -0.021302
    17  H   -0.000001   0.000000   0.000000   0.000000  -0.000007  -0.000017
    18  H    0.000000   0.000001   0.000000   0.000000   0.000421   0.000154
    19  H   -0.000001   0.000000   0.000000   0.000000   0.000024  -0.000031
    20  C    0.000002   0.000001   0.000000   0.000000   0.000281   0.000073
    21  C    0.000008  -0.000001   0.000001   0.000001  -0.001699  -0.000198
    22  H    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000005
    23  C   -0.000001   0.000001   0.000000   0.000000   0.000175   0.000072
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    25  O   -0.000001   0.000004   0.000000   0.000000   0.000125   0.000012
    26  C   -0.000644  -0.000121   0.000007  -0.000018   0.016035   0.000526
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000007   0.000011
    28  N    0.000090  -0.000005   0.000016   0.000013  -0.009829   0.000692
    29  C    0.000310   0.000121   0.000003   0.000011  -0.006577   0.000688
    30  O   -0.000092   0.000039   0.000009  -0.000007   0.003157   0.000329
    31  H    0.000005   0.000006   0.000000   0.000000  -0.000064   0.000013
    32  H    0.000000   0.000000   0.000000   0.000000   0.000007  -0.000002
    33  O   -0.000008   0.000000   0.000001   0.000000   0.001220   0.000398
    34  O   -0.000257   0.000009   0.000012  -0.000013   0.019003   0.003675
    35  Cl   0.000345   0.000694   0.000146  -0.000096   0.021219   0.011069
    36  H   -0.000017  -0.000004   0.000001  -0.000001  -0.001012  -0.000212
    37  H    0.000001   0.000000   0.000000   0.000000   0.000061   0.000019
    38  H    0.000025   0.000009   0.000001   0.000000  -0.000749   0.000153
    39  H    0.000011   0.000001  -0.000001   0.000001  -0.001249  -0.000151
    40  H    0.000226  -0.000425  -0.000186   0.000172  -0.011262  -0.001268
    41  H   -0.000779  -0.000150  -0.000153   0.000093  -0.008481  -0.000172
    42  O    0.000033   0.000034   0.000016  -0.000017   0.009092   0.000018
    43  H    0.000214   0.000036   0.000010   0.000009  -0.004164   0.000624
    44  H    0.000004   0.000000  -0.000001   0.000000  -0.000696  -0.000220
    45  H    0.000024  -0.000020  -0.000006   0.000008  -0.003008  -0.001232
    46  H   -0.000011   0.000007   0.000005   0.000003  -0.001012   0.000746
              13         14         15         16         17         18
     1  C    0.045519   0.013170  -0.011345  -0.030834   0.000036  -0.000328
     2  C   -0.025238  -0.004016   0.003526   0.024850  -0.000013  -0.000005
     3  C   -0.000119   0.000255  -0.000287  -0.000426  -0.000001  -0.000009
     4  H    0.000393   0.000074  -0.000027  -0.000836   0.000000  -0.000001
     5  H   -0.000098  -0.000066   0.000030   0.000165   0.000000   0.000000
     6  H    0.000282   0.000038  -0.000023  -0.000345   0.000000   0.000000
     7  C    0.008964   0.000857  -0.000569  -0.005275  -0.000001   0.000000
     8  H    0.002086   0.000186  -0.000034  -0.002016   0.000000   0.000001
     9  H    0.000440  -0.000059   0.000044  -0.000044   0.000000   0.000000
    10  H   -0.000043   0.000102  -0.000053  -0.000099   0.000000   0.000000
    11  C   -0.044224  -0.008232   0.007015   0.014059  -0.000007   0.000421
    12  O   -0.002460  -0.000336   0.000247  -0.021302  -0.000017   0.000154
    13  N    0.076800  -0.005890   0.004597   0.016039  -0.000023  -0.000015
    14  H   -0.005890  -0.002516   0.000211   0.005429   0.000001  -0.000002
    15  H    0.004597   0.000211  -0.002075  -0.004566  -0.000008   0.000000
    16  Cu   0.016039   0.005429  -0.004566   0.955686  -0.000460  -0.005380
    17  H   -0.000023   0.000001  -0.000008  -0.000460  -0.000171  -0.000179
    18  H   -0.000015  -0.000002   0.000000  -0.005380  -0.000179  -0.000426
    19  H    0.000015   0.000004  -0.000004  -0.000031  -0.000001   0.000008
    20  C   -0.000167  -0.000013  -0.000010  -0.009190  -0.000531  -0.001595
    21  C    0.000334  -0.000034   0.000039   0.031775   0.001511   0.001325
    22  H   -0.000006  -0.000001   0.000002  -0.000120  -0.000016   0.000031
    23  C    0.000086  -0.000002   0.000023  -0.000905   0.000112   0.001172
    24  H   -0.000003  -0.000001   0.000003  -0.000140  -0.000019   0.000060
    25  O    0.000060  -0.000029   0.000045  -0.003438  -0.000142   0.000056
    26  C    0.008162   0.001392  -0.001171  -0.062742  -0.001082  -0.001477
    27  H   -0.000005  -0.000002   0.000003   0.000090  -0.000031   0.000420
    28  N    0.000691  -0.000333   0.000389   0.046553   0.000567   0.003709
    29  C   -0.004920  -0.001065   0.000974   0.021538   0.000484   0.000950
    30  O   -0.000054  -0.000279   0.000126  -0.019774  -0.000027   0.000109
    31  H   -0.000134  -0.000042   0.000034  -0.000022  -0.000004   0.000020
    32  H    0.000005   0.000001  -0.000002  -0.000049   0.000008  -0.000185
    33  O    0.000185   0.000023  -0.000001  -0.001420  -0.000004  -0.000012
    34  O    0.000350   0.000225  -0.000052  -0.036937  -0.000046   0.000052
    35  Cl  -0.004975  -0.003359   0.001193  -0.138884  -0.000239   0.001436
    36  H    0.000236  -0.000003  -0.000010   0.001798   0.000003   0.000010
    37  H   -0.000005   0.000000  -0.000002  -0.000542  -0.000003  -0.000017
    38  H   -0.000340  -0.000049   0.000025  -0.000611  -0.000005   0.000034
    39  H   -0.000448  -0.000002  -0.000068   0.001944   0.000000  -0.000007
    40  H   -0.003007   0.000277  -0.000164   0.010766   0.000010  -0.000026
    41  H   -0.003330   0.000232  -0.000413   0.000944   0.000002  -0.000001
    42  O    0.001063  -0.000025   0.000057  -0.001779  -0.000001   0.000003
    43  H   -0.000381  -0.000094   0.000077  -0.000086   0.000000   0.000012
    44  H   -0.000276  -0.000014  -0.000015   0.000684  -0.000021  -0.000219
    45  H   -0.000231   0.000075  -0.000034   0.020031   0.000156  -0.000380
    46  H   -0.000227  -0.000057   0.000052  -0.002570   0.000058   0.000670
              19         20         21         22         23         24
     1  C   -0.000003  -0.000100   0.001197   0.000001  -0.000207  -0.000004
     2  C   -0.000003  -0.000073   0.000159   0.000000   0.000029   0.000001
     3  C   -0.000001  -0.000007   0.000031   0.000000   0.000001   0.000000
     4  H    0.000000  -0.000002   0.000008   0.000000   0.000001   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  C   -0.000001   0.000002   0.000008   0.000000  -0.000001   0.000000
     8  H    0.000000   0.000001  -0.000001   0.000000   0.000001   0.000000
     9  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    11  C    0.000024   0.000281  -0.001699  -0.000003   0.000175   0.000000
    12  O   -0.000031   0.000073  -0.000198   0.000005   0.000072   0.000003
    13  N    0.000015  -0.000167   0.000334  -0.000006   0.000086  -0.000003
    14  H    0.000004  -0.000013  -0.000034  -0.000001  -0.000002  -0.000001
    15  H   -0.000004  -0.000010   0.000039   0.000002   0.000023   0.000003
    16  Cu  -0.000031  -0.009190   0.031775  -0.000120  -0.000905  -0.000140
    17  H   -0.000001  -0.000531   0.001511  -0.000016   0.000112  -0.000019
    18  H    0.000008  -0.001595   0.001325   0.000031   0.001172   0.000060
    19  H   -0.000083   0.000081   0.000292   0.000016  -0.000047  -0.000016
    20  C    0.000081  -0.005531   0.009671   0.000007   0.003080   0.000125
    21  C    0.000292   0.009671   0.001215  -0.000442  -0.012052  -0.000783
    22  H    0.000016   0.000007  -0.000442  -0.000007   0.000257   0.000033
    23  C   -0.000047   0.003080  -0.012052   0.000257   0.001915   0.000341
    24  H   -0.000016   0.000125  -0.000783   0.000033   0.000341  -0.000011
    25  O   -0.000026   0.000041  -0.000675   0.000026   0.000559   0.000049
    26  C   -0.000603  -0.007679   0.008875   0.000514   0.010929   0.000629
    27  H   -0.000067   0.000110  -0.002072   0.000028   0.000477   0.000016
    28  N    0.000128   0.008286  -0.030062  -0.000039  -0.000370   0.000020
    29  C    0.000315   0.002687  -0.006625  -0.000222  -0.004793  -0.000243
    30  O   -0.000017  -0.000038  -0.000008   0.000006   0.000252   0.000005
    31  H    0.000001   0.000021  -0.000109  -0.000002  -0.000033  -0.000009
    32  H   -0.000001  -0.000577   0.001828  -0.000026  -0.000245  -0.000065
    33  O   -0.000004   0.000038   0.000009   0.000001   0.000010   0.000001
    34  O   -0.000031   0.000017  -0.000057   0.000022   0.000320   0.000042
    35  Cl  -0.000067   0.000654  -0.003264   0.000026   0.000890   0.000060
    36  H    0.000004   0.000033  -0.000158  -0.000002  -0.000025  -0.000003
    37  H   -0.000006  -0.000076   0.000155   0.000000   0.000011   0.000000
    38  H   -0.000008  -0.000025  -0.000158   0.000002   0.000044   0.000001
    39  H    0.000002  -0.000049   0.000131  -0.000001   0.000013  -0.000004
    40  H    0.000005   0.000010  -0.000042  -0.000001  -0.000020  -0.000001
    41  H    0.000002   0.000004  -0.000018   0.000000  -0.000007  -0.000001
    42  O   -0.000002   0.000001   0.000007   0.000000   0.000001   0.000000
    43  H    0.000000   0.000007  -0.000032   0.000000   0.000004   0.000000
    44  H   -0.000008  -0.000458   0.002357  -0.000032  -0.000429  -0.000053
    45  H   -0.000021   0.000226   0.002586  -0.000026  -0.001285  -0.000101
    46  H    0.000087   0.001077  -0.003428  -0.000003  -0.000004   0.000025
              25         26         27         28         29         30
     1  C   -0.000234  -0.012619  -0.000007   0.007481   0.004432  -0.004097
     2  C    0.000020   0.001358   0.000004   0.001625  -0.000238   0.000510
     3  C    0.000000  -0.000133   0.000000   0.000522   0.000165   0.000007
     4  H    0.000000  -0.000045   0.000000   0.000093   0.000034   0.000005
     5  H    0.000000   0.000012   0.000000   0.000014  -0.000002   0.000004
     6  H    0.000000  -0.000009   0.000000   0.000006   0.000006   0.000000
     7  C   -0.000001  -0.000644   0.000000   0.000090   0.000310  -0.000092
     8  H    0.000004  -0.000121   0.000000  -0.000005   0.000121   0.000039
     9  H    0.000000   0.000007   0.000000   0.000016   0.000003   0.000009
    10  H    0.000000  -0.000018   0.000000   0.000013   0.000011  -0.000007
    11  C    0.000125   0.016035  -0.000007  -0.009829  -0.006577   0.003157
    12  O    0.000012   0.000526   0.000011   0.000692   0.000688   0.000329
    13  N    0.000060   0.008162  -0.000005   0.000691  -0.004920  -0.000054
    14  H   -0.000029   0.001392  -0.000002  -0.000333  -0.001065  -0.000279
    15  H    0.000045  -0.001171   0.000003   0.000389   0.000974   0.000126
    16  Cu  -0.003438  -0.062742   0.000090   0.046553   0.021538  -0.019774
    17  H   -0.000142  -0.001082  -0.000031   0.000567   0.000484  -0.000027
    18  H    0.000056  -0.001477   0.000420   0.003709   0.000950   0.000109
    19  H   -0.000026  -0.000603  -0.000067   0.000128   0.000315  -0.000017
    20  C    0.000041  -0.007679   0.000110   0.008286   0.002687  -0.000038
    21  C   -0.000675   0.008875  -0.002072  -0.030062  -0.006625  -0.000008
    22  H    0.000026   0.000514   0.000028  -0.000039  -0.000222   0.000006
    23  C    0.000559   0.010929   0.000477  -0.000370  -0.004793   0.000252
    24  H    0.000049   0.000629   0.000016   0.000020  -0.000243   0.000005
    25  O    0.001328  -0.000452   0.000032   0.000745   0.001339   0.000032
    26  C   -0.000452  -0.036019   0.001256   0.034224   0.024026  -0.000524
    27  H    0.000032   0.001256   0.000557   0.000085  -0.000339   0.000009
    28  N    0.000745   0.034224   0.000085   0.050874  -0.021416  -0.003039
    29  C    0.001339   0.024026  -0.000339  -0.021416  -0.018495   0.005148
    30  O    0.000032  -0.000524   0.000009  -0.003039   0.005148   0.010317
    31  H   -0.000010   0.000698   0.000001  -0.000151  -0.000557   0.000284
    32  H   -0.000015  -0.001510  -0.000076   0.000091   0.000590  -0.000005
    33  O    0.000002  -0.000523   0.000003  -0.000015   0.000224   0.000012
    34  O    0.000332  -0.001300   0.000028   0.000714   0.003865   0.003373
    35  Cl   0.000755   0.016277   0.000082  -0.003996  -0.001791   0.010709
    36  H    0.000003  -0.000254  -0.000003  -0.000809  -0.000163  -0.000060
    37  H    0.000000  -0.000063   0.000004   0.000435   0.000035  -0.000006
    38  H    0.000007   0.000609   0.000008   0.000053  -0.000117   0.000062
    39  H   -0.000036  -0.000256   0.000000   0.000171   0.000008  -0.000270
    40  H   -0.000017   0.000000  -0.000003  -0.000904  -0.000274  -0.000423
    41  H   -0.000008   0.000194  -0.000001  -0.000217  -0.000229  -0.000077
    42  O    0.000000  -0.000154   0.000000   0.000171   0.000098   0.000005
    43  H    0.000001   0.000201   0.000000  -0.000132  -0.000051   0.000023
    44  H   -0.000338  -0.001281  -0.000047   0.000841   0.000662  -0.000101
    45  H   -0.000330  -0.002916  -0.000250  -0.004534  -0.000467  -0.001532
    46  H    0.000039   0.007007  -0.000063  -0.004538  -0.002881   0.000511
              31         32         33         34         35         36
     1  C    0.000005  -0.000003  -0.001131  -0.020761  -0.031398   0.000926
     2  C    0.000001   0.000000   0.000131   0.001878   0.005186   0.000085
     3  C    0.000001   0.000000  -0.000003  -0.000131  -0.000016   0.000020
     4  H    0.000000   0.000000   0.000000  -0.000016   0.000270   0.000000
     5  H    0.000000   0.000000   0.000002   0.000013   0.000112   0.000001
     6  H    0.000000   0.000000   0.000000  -0.000006   0.000067  -0.000001
     7  C    0.000005   0.000000  -0.000008  -0.000257   0.000345  -0.000017
     8  H    0.000006   0.000000   0.000000   0.000009   0.000694  -0.000004
     9  H    0.000000   0.000000   0.000001   0.000012   0.000146   0.000001
    10  H    0.000000   0.000000   0.000000  -0.000013  -0.000096  -0.000001
    11  C   -0.000064   0.000007   0.001220   0.019003   0.021219  -0.001012
    12  O    0.000013  -0.000002   0.000398   0.003675   0.011069  -0.000212
    13  N   -0.000134   0.000005   0.000185   0.000350  -0.004975   0.000236
    14  H   -0.000042   0.000001   0.000023   0.000225  -0.003359  -0.000003
    15  H    0.000034  -0.000002  -0.000001  -0.000052   0.001193  -0.000010
    16  Cu  -0.000022  -0.000049  -0.001420  -0.036937  -0.138884   0.001798
    17  H   -0.000004   0.000008  -0.000004  -0.000046  -0.000239   0.000003
    18  H    0.000020  -0.000185  -0.000012   0.000052   0.001436   0.000010
    19  H    0.000001  -0.000001  -0.000004  -0.000031  -0.000067   0.000004
    20  C    0.000021  -0.000577   0.000038   0.000017   0.000654   0.000033
    21  C   -0.000109   0.001828   0.000009  -0.000057  -0.003264  -0.000158
    22  H   -0.000002  -0.000026   0.000001   0.000022   0.000026  -0.000002
    23  C   -0.000033  -0.000245   0.000010   0.000320   0.000890  -0.000025
    24  H   -0.000009  -0.000065   0.000001   0.000042   0.000060  -0.000003
    25  O   -0.000010  -0.000015   0.000002   0.000332   0.000755   0.000003
    26  C    0.000698  -0.001510  -0.000523  -0.001300   0.016277  -0.000254
    27  H    0.000001  -0.000076   0.000003   0.000028   0.000082  -0.000003
    28  N   -0.000151   0.000091  -0.000015   0.000714  -0.003996  -0.000809
    29  C   -0.000557   0.000590   0.000224   0.003865  -0.001791  -0.000163
    30  O    0.000284  -0.000005   0.000012   0.003373   0.010709  -0.000060
    31  H   -0.000096   0.000011   0.000002   0.000111   0.000048  -0.000001
    32  H    0.000011   0.000232  -0.000001  -0.000016  -0.000018   0.000001
    33  O    0.000002  -0.000001  -0.000515  -0.000002   0.000759  -0.000014
    34  O    0.000111  -0.000016  -0.000002   0.029235   0.006221   0.000185
    35  Cl   0.000048  -0.000018   0.000759   0.006221   0.176076  -0.000031
    36  H   -0.000001   0.000001  -0.000014   0.000185  -0.000031   0.000014
    37  H    0.000000  -0.000001   0.000072  -0.000046  -0.000018   0.000018
    38  H    0.000000  -0.000001   0.000042   0.000343   0.000406  -0.000048
    39  H   -0.000015   0.000000   0.000009  -0.001266  -0.000050   0.000198
    40  H   -0.000006   0.000001  -0.000048  -0.000381  -0.007961  -0.000003
    41  H   -0.000006   0.000000  -0.000007  -0.000307  -0.001007   0.000009
    42  O    0.000001   0.000000   0.000016   0.000048   0.000479   0.000003
    43  H    0.000000   0.000000   0.000067   0.000321   0.000255  -0.000031
    44  H   -0.000023   0.000045   0.000022  -0.000403  -0.000906   0.000104
    45  H   -0.000029   0.000117  -0.000178  -0.000956  -0.011346   0.000020
    46  H   -0.000033   0.000039   0.000584   0.001047   0.002473  -0.000125
              37         38         39         40         41         42
     1  C    0.000020   0.000449   0.001746   0.016701   0.013421  -0.011828
     2  C   -0.000024  -0.000035  -0.000255  -0.004127  -0.001239   0.002107
     3  C   -0.000005   0.000028  -0.000002   0.000583   0.000540  -0.000104
     4  H   -0.000002   0.000020   0.000001  -0.000106  -0.000006  -0.000006
     5  H    0.000000   0.000000  -0.000001  -0.000134  -0.000049   0.000051
     6  H    0.000000   0.000005   0.000001  -0.000091  -0.000041  -0.000017
     7  C    0.000001   0.000025   0.000011   0.000226  -0.000779   0.000033
     8  H    0.000000   0.000009   0.000001  -0.000425  -0.000150   0.000034
     9  H    0.000000   0.000001  -0.000001  -0.000186  -0.000153   0.000016
    10  H    0.000000   0.000000   0.000001   0.000172   0.000093  -0.000017
    11  C    0.000061  -0.000749  -0.001249  -0.011262  -0.008481   0.009092
    12  O    0.000019   0.000153  -0.000151  -0.001268  -0.000172   0.000018
    13  N   -0.000005  -0.000340  -0.000448  -0.003007  -0.003330   0.001063
    14  H    0.000000  -0.000049  -0.000002   0.000277   0.000232  -0.000025
    15  H   -0.000002   0.000025  -0.000068  -0.000164  -0.000413   0.000057
    16  Cu  -0.000542  -0.000611   0.001944   0.010766   0.000944  -0.001779
    17  H   -0.000003  -0.000005   0.000000   0.000010   0.000002  -0.000001
    18  H   -0.000017   0.000034  -0.000007  -0.000026  -0.000001   0.000003
    19  H   -0.000006  -0.000008   0.000002   0.000005   0.000002  -0.000002
    20  C   -0.000076  -0.000025  -0.000049   0.000010   0.000004   0.000001
    21  C    0.000155  -0.000158   0.000131  -0.000042  -0.000018   0.000007
    22  H    0.000000   0.000002  -0.000001  -0.000001   0.000000   0.000000
    23  C    0.000011   0.000044   0.000013  -0.000020  -0.000007   0.000001
    24  H    0.000000   0.000001  -0.000004  -0.000001  -0.000001   0.000000
    25  O    0.000000   0.000007  -0.000036  -0.000017  -0.000008   0.000000
    26  C   -0.000063   0.000609  -0.000256   0.000000   0.000194  -0.000154
    27  H    0.000004   0.000008   0.000000  -0.000003  -0.000001   0.000000
    28  N    0.000435   0.000053   0.000171  -0.000904  -0.000217   0.000171
    29  C    0.000035  -0.000117   0.000008  -0.000274  -0.000229   0.000098
    30  O   -0.000006   0.000062  -0.000270  -0.000423  -0.000077   0.000005
    31  H    0.000000   0.000000  -0.000015  -0.000006  -0.000006   0.000001
    32  H   -0.000001  -0.000001   0.000000   0.000001   0.000000   0.000000
    33  O    0.000072   0.000042   0.000009  -0.000048  -0.000007   0.000016
    34  O   -0.000046   0.000343  -0.001266  -0.000381  -0.000307   0.000048
    35  Cl  -0.000018   0.000406  -0.000050  -0.007961  -0.001007   0.000479
    36  H    0.000018  -0.000048   0.000198  -0.000003   0.000009   0.000003
    37  H   -0.000036  -0.000033   0.000003   0.000008   0.000004  -0.000004
    38  H   -0.000033   0.000073  -0.000036  -0.000078  -0.000036   0.000086
    39  H    0.000003  -0.000036   0.000944   0.000011   0.000090  -0.000005
    40  H    0.000008  -0.000078   0.000011   0.002586   0.000640  -0.000365
    41  H    0.000004  -0.000036   0.000090   0.000640   0.002318  -0.000326
    42  O   -0.000004   0.000086  -0.000005  -0.000365  -0.000326   0.000253
    43  H    0.000007  -0.000043  -0.000015  -0.000237  -0.000231   0.000773
    44  H   -0.000019  -0.000042   0.000095   0.000047   0.000021  -0.000013
    45  H   -0.000013  -0.000086   0.000055   0.000453   0.000051  -0.000034
    46  H    0.000077  -0.000082   0.000003  -0.000259  -0.000065   0.000080
              43         44         45         46
     1  C    0.003549   0.000743   0.002931   0.000464
     2  C   -0.000784  -0.000111  -0.000195   0.000239
     3  C    0.000225  -0.000006   0.000084   0.000091
     4  H    0.000163  -0.000002  -0.000005   0.000032
     5  H   -0.000012  -0.000001  -0.000005   0.000004
     6  H    0.000063   0.000000  -0.000002   0.000003
     7  C    0.000214   0.000004   0.000024  -0.000011
     8  H    0.000036   0.000000  -0.000020   0.000007
     9  H    0.000010  -0.000001  -0.000006   0.000005
    10  H    0.000009   0.000000   0.000008   0.000003
    11  C   -0.004164  -0.000696  -0.003008  -0.001012
    12  O    0.000624  -0.000220  -0.001232   0.000746
    13  N   -0.000381  -0.000276  -0.000231  -0.000227
    14  H   -0.000094  -0.000014   0.000075  -0.000057
    15  H    0.000077  -0.000015  -0.000034   0.000052
    16  Cu  -0.000086   0.000684   0.020031  -0.002570
    17  H    0.000000  -0.000021   0.000156   0.000058
    18  H    0.000012  -0.000219  -0.000380   0.000670
    19  H    0.000000  -0.000008  -0.000021   0.000087
    20  C    0.000007  -0.000458   0.000226   0.001077
    21  C   -0.000032   0.002357   0.002586  -0.003428
    22  H    0.000000  -0.000032  -0.000026  -0.000003
    23  C    0.000004  -0.000429  -0.001285  -0.000004
    24  H    0.000000  -0.000053  -0.000101   0.000025
    25  O    0.000001  -0.000338  -0.000330   0.000039
    26  C    0.000201  -0.001281  -0.002916   0.007007
    27  H    0.000000  -0.000047  -0.000250  -0.000063
    28  N   -0.000132   0.000841  -0.004534  -0.004538
    29  C   -0.000051   0.000662  -0.000467  -0.002881
    30  O    0.000023  -0.000101  -0.001532   0.000511
    31  H    0.000000  -0.000023  -0.000029  -0.000033
    32  H    0.000000   0.000045   0.000117   0.000039
    33  O    0.000067   0.000022  -0.000178   0.000584
    34  O    0.000321  -0.000403  -0.000956   0.001047
    35  Cl   0.000255  -0.000906  -0.011346   0.002473
    36  H   -0.000031   0.000104   0.000020  -0.000125
    37  H    0.000007  -0.000019  -0.000013   0.000077
    38  H   -0.000043  -0.000042  -0.000086  -0.000082
    39  H   -0.000015   0.000095   0.000055   0.000003
    40  H   -0.000237   0.000047   0.000453  -0.000259
    41  H   -0.000231   0.000021   0.000051  -0.000065
    42  O    0.000773  -0.000013  -0.000034   0.000080
    43  H   -0.000423  -0.000017  -0.000054  -0.000035
    44  H   -0.000017  -0.000088   0.000398  -0.000060
    45  H   -0.000054   0.000398   0.000095  -0.000803
    46  H   -0.000035  -0.000060  -0.000803  -0.003119
 Mulliken charges and spin densities:
               1          2
     1  C   -1.274212  -0.002721
     2  C    0.601195   0.002693
     3  C   -0.764691  -0.000097
     4  H    0.181537  -0.000074
     5  H    0.170273   0.000001
     6  H    0.182147  -0.000062
     7  C   -0.562270   0.000281
     8  H    0.143539   0.000181
     9  H    0.164440   0.000024
    10  H    0.173080  -0.000028
    11  C    0.239109  -0.004624
    12  O   -0.255437   0.002895
    13  N    0.327125   0.069689
    14  H    0.197714  -0.003968
    15  H    0.345486  -0.002220
    16  Cu  -0.228106   0.801526
    17  H    0.241731  -0.000104
    18  H    0.158550   0.000389
    19  H    0.171624  -0.000099
    20  C   -0.720782   0.000415
    21  C    0.480616   0.001599
    22  H    0.157501   0.000029
    23  C   -0.647079   0.000350
    24  H    0.155493  -0.000042
    25  O   -0.186290  -0.000138
    26  C   -0.908860  -0.000664
    27  H    0.173038   0.000253
    28  N    0.377986   0.078910
    29  C    0.391736  -0.002751
    30  O   -0.253543   0.004612
    31  H    0.361636  -0.000084
    32  H    0.173538   0.000178
    33  O   -0.627386  -0.000053
    34  O   -0.482697   0.008455
    35  Cl  -0.665741   0.048484
    36  H    0.349440   0.000682
    37  H    0.308333   0.000009
    38  H    0.362588  -0.000096
    39  H    0.350325   0.001247
    40  H    0.163819   0.000677
    41  H    0.325428   0.001208
    42  O   -0.133587  -0.000182
    43  H    0.352548  -0.000182
    44  H    0.300924   0.000124
    45  H    0.216928  -0.002767
    46  H    0.411251  -0.003957
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.948785  -0.001513
     2  C    0.765014   0.003370
     3  C   -0.230734  -0.000231
     7  C   -0.081211   0.000458
    11  C    0.239109  -0.004624
    12  O   -0.255437   0.002895
    13  N    0.870325   0.063502
    16  Cu  -0.228106   0.801526
    20  C   -0.217570   0.000957
    21  C    0.722348   0.001496
    23  C   -0.160545   0.000515
    25  O    0.175346  -0.000222
    26  C   -0.607936  -0.000540
    28  N    1.006165   0.072186
    29  C    0.391736  -0.002751
    30  O   -0.253543   0.004612
    33  O    0.043536  -0.000140
    34  O    0.217068   0.010384
    35  Cl  -0.665741   0.048484
    42  O    0.218961  -0.000363
 APT charges:
               1
     1  C    0.214246
     2  C    0.189342
     3  C    0.056294
     4  H   -0.019643
     5  H   -0.011636
     6  H   -0.010016
     7  C    0.053446
     8  H   -0.020444
     9  H   -0.017848
    10  H   -0.018060
    11  C    1.611176
    12  O   -1.249406
    13  N   -0.700921
    14  H    0.271466
    15  H    0.230429
    16  Cu   1.919982
    17  H   -0.061864
    18  H   -0.021849
    19  H   -0.017058
    20  C    0.044260
    21  C    0.161322
    22  H   -0.022611
    23  C    0.044819
    24  H    0.018214
    25  O   -0.972205
    26  C    0.259943
    27  H   -0.015100
    28  N   -0.773611
    29  C    1.587410
    30  O   -1.205912
    31  H    0.414890
    32  H   -0.025962
    33  O   -0.818758
    34  O   -0.782874
    35  Cl  -0.987483
    36  H    0.382885
    37  H    0.347917
    38  H    0.462627
    39  H    0.382038
    40  H   -0.036829
    41  H    0.005576
    42  O   -0.963887
    43  H    0.423437
    44  H    0.028298
    45  H    0.258667
    46  H    0.385292
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.219822
     2  C    0.152513
     3  C    0.015000
     7  C   -0.002906
    11  C    1.611176
    12  O   -1.249406
    13  N   -0.199026
    16  Cu   1.919982
    20  C   -0.009747
    21  C    0.099459
    23  C    0.014461
    25  O   -0.557315
    26  C    0.288240
    28  N   -0.129653
    29  C    1.587410
    30  O   -1.205912
    33  O   -0.008214
    34  O   -0.017952
    35  Cl  -0.987483
    42  O   -0.540450
 Electronic spatial extent (au):  <R**2>=           8159.1259
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.2691    Y=              3.8041    Z=            -14.1546  Tot=             14.6593
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -87.0170   YY=           -104.6037   ZZ=           -132.2447
   XY=             -5.4545   XZ=              5.4411   YZ=              2.5347
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             20.9381   YY=              3.3515   ZZ=            -24.2896
   XY=             -5.4545   XZ=              5.4411   YZ=              2.5347
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -18.7736  YYY=             60.0939  ZZZ=           -115.9982  XYY=              0.9608
  XXY=            -13.4420  XXZ=             -9.1941  XZZ=             14.0182  YZZ=             11.6951
  YYZ=            -69.0040  XYZ=              6.0101
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7177.1183 YYYY=          -1217.8322 ZZZZ=          -1036.5564 XXXY=            -30.5120
 XXXZ=             28.7514 YYYX=           -234.8504 YYYZ=            -47.0581 ZZZX=             21.6332
 ZZZY=             44.7076 XXYY=          -1371.1887 XXZZ=          -1419.4714 YYZZ=           -457.8085
 XXYZ=             30.3369 YYXZ=            -28.2015 ZZXY=            -35.6485
 N-N= 2.612352699595D+03 E-N=-1.246075177159D+04  KE= 3.053139372977D+03
  Exact polarizability: 263.247   5.724 231.348   0.048  -0.742 218.450
 Approx polarizability: 218.547   3.363 203.936   2.803  -2.136 198.475
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00195      -2.18736      -0.78050      -0.72962
     2  C(13)              0.00013       0.14460       0.05160       0.04823
     3  C(13)              0.00007       0.07845       0.02799       0.02617
     4  H(1)               0.00000      -0.00936      -0.00334      -0.00312
     5  H(1)               0.00002       0.09560       0.03411       0.03189
     6  H(1)               0.00000       0.00872       0.00311       0.00291
     7  C(13)              0.00008       0.08924       0.03184       0.02977
     8  H(1)               0.00003       0.11275       0.04023       0.03761
     9  H(1)               0.00000       0.00345       0.00123       0.00115
    10  H(1)               0.00000       0.01489       0.00531       0.00497
    11  C(13)              0.00046       0.51960       0.18541       0.17332
    12  O(17)              0.00578      -3.50638      -1.25116      -1.16960
    13  N(14)              0.06424      20.75770       7.40687       6.92403
    14  H(1)              -0.00142      -6.36708      -2.27193      -2.12383
    15  H(1)              -0.00089      -3.97857      -1.41965      -1.32711
    16  Cu(63)            -0.14888    -176.59195     -63.01240     -58.90473
    17  H(1)              -0.00002      -0.09664      -0.03448      -0.03224
    18  H(1)               0.00005       0.20277       0.07235       0.06764
    19  H(1)               0.00000      -0.02059      -0.00735      -0.00687
    20  C(13)              0.00062       0.70090       0.25010       0.23379
    21  C(13)              0.00212       2.38163       0.84982       0.79443
    22  H(1)               0.00000      -0.00297      -0.00106      -0.00099
    23  C(13)              0.00027       0.30886       0.11021       0.10302
    24  H(1)               0.00000      -0.00507      -0.00181      -0.00169
    25  O(17)             -0.00044       0.26644       0.09507       0.08887
    26  C(13)             -0.00213      -2.39889      -0.85598      -0.80018
    27  H(1)               0.00004       0.19085       0.06810       0.06366
    28  N(14)              0.06836      22.08796       7.88153       7.36775
    29  C(13)             -0.00015      -0.17059      -0.06087      -0.05690
    30  O(17)              0.00754      -4.56801      -1.62998      -1.52372
    31  H(1)               0.00002       0.06983       0.02492       0.02329
    32  H(1)               0.00011       0.47717       0.17027       0.15917
    33  O(17)             -0.00042       0.25395       0.09062       0.08471
    34  O(17)              0.05000     -30.31232     -10.81619     -10.11110
    35  Cl(35)             0.04439      19.46266       6.94476       6.49204
    36  H(1)               0.00031       1.36852       0.48832       0.45649
    37  H(1)              -0.00001      -0.02758      -0.00984      -0.00920
    38  H(1)               0.00001       0.03611       0.01289       0.01205
    39  H(1)               0.00038       1.68618       0.60167       0.56245
    40  H(1)              -0.00002      -0.08527      -0.03043      -0.02844
    41  H(1)               0.00059       2.64843       0.94502       0.88342
    42  O(17)             -0.00044       0.26716       0.09533       0.08912
    43  H(1)               0.00002       0.08684       0.03099       0.02897
    44  H(1)               0.00005       0.20497       0.07314       0.06837
    45  H(1)              -0.00154      -6.86827      -2.45077      -2.29101
    46  H(1)              -0.00124      -5.52454      -1.97129      -1.84279
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009375     -0.004134     -0.005241
     2   Atom        0.004491     -0.002585     -0.001906
     3   Atom        0.002020     -0.001009     -0.001010
     4   Atom        0.001648     -0.000663     -0.000985
     5   Atom        0.001297     -0.000706     -0.000591
     6   Atom        0.001522     -0.000710     -0.000812
     7   Atom        0.002547     -0.001105     -0.001441
     8   Atom        0.001921     -0.000286     -0.001635
     9   Atom        0.001663     -0.000797     -0.000866
    10   Atom        0.001343     -0.000607     -0.000736
    11   Atom        0.003660      0.002739     -0.006399
    12   Atom        0.007266      0.012914     -0.020180
    13   Atom        0.080802     -0.025922     -0.054880
    14   Atom        0.004301      0.003471     -0.007772
    15   Atom       -0.000485     -0.003973      0.004458
    16   Atom        2.167006     -1.778460     -0.388547
    17   Atom        0.002746     -0.001491     -0.001255
    18   Atom        0.001445     -0.000928     -0.000517
    19   Atom        0.001374     -0.000013     -0.001360
    20   Atom        0.002369     -0.001000     -0.001369
    21   Atom        0.006651     -0.003526     -0.003124
    22   Atom        0.001403     -0.000765     -0.000639
    23   Atom        0.002275     -0.001231     -0.001044
    24   Atom        0.001520     -0.000806     -0.000714
    25   Atom        0.003860     -0.001020     -0.002840
    26   Atom        0.011160     -0.005117     -0.006043
    27   Atom        0.001121     -0.000519     -0.000602
    28   Atom        0.102748     -0.042189     -0.060558
    29   Atom        0.006595      0.000237     -0.006832
    30   Atom        0.009155      0.008992     -0.018147
    31   Atom        0.000934      0.000339     -0.001274
    32   Atom        0.001188     -0.000633     -0.000556
    33   Atom       -0.002259      0.004633     -0.002374
    34   Atom       -0.031650     -0.029661      0.061312
    35   Atom       -0.175167     -0.142017      0.317184
    36   Atom       -0.006806      0.001328      0.005477
    37   Atom       -0.001288      0.002841     -0.001553
    38   Atom       -0.003399      0.006944     -0.003545
    39   Atom       -0.006447     -0.004853      0.011300
    40   Atom        0.004535     -0.003103     -0.001431
    41   Atom        0.003762     -0.002633     -0.001130
    42   Atom        0.001386      0.000126     -0.001512
    43   Atom        0.000275      0.001056     -0.001331
    44   Atom        0.005455     -0.004031     -0.001425
    45   Atom        0.003144     -0.012202      0.009058
    46   Atom        0.000387      0.012160     -0.012547
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002773      0.003636     -0.000694
     2   Atom        0.000094     -0.001231      0.000132
     3   Atom       -0.000688     -0.000503      0.000167
     4   Atom       -0.001150     -0.000631      0.000277
     5   Atom       -0.000210     -0.000489      0.000048
     6   Atom       -0.000538      0.000108     -0.000024
     7   Atom        0.000970     -0.000186     -0.000036
     8   Atom        0.002234     -0.000058     -0.000029
     9   Atom        0.000676      0.000399      0.000093
    10   Atom        0.000763     -0.000383     -0.000152
    11   Atom       -0.005768      0.003731      0.000473
    12   Atom       -0.029544      0.001186     -0.000930
    13   Atom        0.090646      0.059148      0.032964
    14   Atom        0.016189     -0.001064     -0.005865
    15   Atom        0.007905      0.006752      0.012282
    16   Atom        2.739329      1.384952      0.196303
    17   Atom       -0.000535      0.001238     -0.000349
    18   Atom        0.001789      0.001863      0.001159
    19   Atom        0.001919      0.000238      0.000125
    20   Atom        0.001753      0.000850      0.000386
    21   Atom        0.000090      0.002163      0.000068
    22   Atom        0.000522     -0.000640     -0.000187
    23   Atom        0.000281     -0.000747     -0.000060
    24   Atom       -0.000301     -0.000560      0.000141
    25   Atom       -0.001315     -0.002131      0.000823
    26   Atom       -0.001211     -0.002954      0.001005
    27   Atom        0.000739      0.000591      0.000244
    28   Atom        0.091585      0.068252      0.032309
    29   Atom       -0.004587     -0.003014      0.002135
    30   Atom       -0.033623     -0.011987      0.011805
    31   Atom       -0.002136     -0.000881      0.000825
    32   Atom        0.000135     -0.000016      0.000007
    33   Atom        0.001871      0.000378      0.000749
    34   Atom        0.008374     -0.024100     -0.033022
    35   Atom        0.031937     -0.101225     -0.164012
    36   Atom        0.000355     -0.001373     -0.008335
    37   Atom        0.000950      0.000025     -0.000051
    38   Atom       -0.000284      0.000040      0.000590
    39   Atom        0.000023     -0.003314      0.001180
    40   Atom        0.000599     -0.002915     -0.000191
    41   Atom       -0.000663      0.003418     -0.000279
    42   Atom       -0.002303      0.002125     -0.000400
    43   Atom       -0.002151      0.000686     -0.000828
    44   Atom        0.002480     -0.004553     -0.000862
    45   Atom        0.005790      0.014377      0.000889
    46   Atom        0.011194      0.004520      0.002860
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.818    -0.292    -0.273 -0.2239  0.0282  0.9742
     1 C(13)  Bbb    -0.0047    -0.628    -0.224    -0.210  0.1897  0.9817  0.0152
              Bcc     0.0108     1.446     0.516     0.482  0.9560 -0.1882  0.2251
 
              Baa    -0.0026    -0.353    -0.126    -0.118 -0.0608  0.9585 -0.2785
     2 C(13)  Bbb    -0.0021    -0.281    -0.100    -0.094  0.1723  0.2849  0.9430
              Bcc     0.0047     0.633     0.226     0.211  0.9832  0.0094 -0.1824
 
              Baa    -0.0012    -0.160    -0.057    -0.053  0.1063  0.8605 -0.4982
     3 C(13)  Bbb    -0.0011    -0.143    -0.051    -0.048  0.2425  0.4635  0.8523
              Bcc     0.0023     0.302     0.108     0.101  0.9643 -0.2114 -0.1594
 
              Baa    -0.0011    -0.613    -0.219    -0.205  0.1777  0.7692 -0.6138
     4 H(1)   Bbb    -0.0011    -0.597    -0.213    -0.199  0.3889  0.5181  0.7618
              Bcc     0.0023     1.210     0.432     0.404  0.9040 -0.3741 -0.2071
 
              Baa    -0.0007    -0.388    -0.139    -0.130  0.1338  0.9821  0.1327
     5 H(1)   Bbb    -0.0007    -0.379    -0.135    -0.126  0.2180 -0.1598  0.9628
              Bcc     0.0014     0.767     0.274     0.256  0.9667 -0.0999 -0.2355
 
              Baa    -0.0008    -0.445    -0.159    -0.148  0.2241  0.9739 -0.0363
     6 H(1)   Bbb    -0.0008    -0.436    -0.156    -0.145 -0.0356  0.0454  0.9983
              Bcc     0.0017     0.880     0.314     0.294  0.9739 -0.2224  0.0449
 
              Baa    -0.0015    -0.195    -0.069    -0.065  0.0664 -0.0830  0.9943
     7 C(13)  Bbb    -0.0013    -0.181    -0.064    -0.060 -0.2364  0.9668  0.0965
              Bcc     0.0028     0.375     0.134     0.125  0.9694  0.2415 -0.0446
 
              Baa    -0.0017    -0.894    -0.319    -0.298 -0.5228  0.8374 -0.1597
     8 H(1)   Bbb    -0.0016    -0.872    -0.311    -0.291 -0.0734  0.1425  0.9871
              Bcc     0.0033     1.766     0.630     0.589  0.8493  0.5277 -0.0130
 
              Baa    -0.0010    -0.519    -0.185    -0.173 -0.2713  0.9422  0.1968
     9 H(1)   Bbb    -0.0009    -0.493    -0.176    -0.165 -0.0898 -0.2284  0.9694
              Bcc     0.0019     1.012     0.361     0.338  0.9583  0.2454  0.1466
 
              Baa    -0.0009    -0.467    -0.167    -0.156 -0.2756  0.9277  0.2517
    10 H(1)   Bbb    -0.0008    -0.428    -0.153    -0.143  0.2372 -0.1881  0.9531
              Bcc     0.0017     0.895     0.319     0.298  0.9316  0.3223 -0.1682
 
              Baa    -0.0082    -1.102    -0.393    -0.368 -0.3979 -0.2478  0.8833
    11 C(13)  Bbb    -0.0012    -0.156    -0.056    -0.052  0.5273  0.7262  0.4412
              Bcc     0.0094     1.258     0.449     0.420  0.7508 -0.6413  0.1583
 
              Baa    -0.0203     1.469     0.524     0.490 -0.2610 -0.2057  0.9432
    12 O(17)  Bbb    -0.0195     1.411     0.503     0.471  0.6926  0.6407  0.3314
              Bcc     0.0398    -2.880    -1.028    -0.961 -0.6725  0.7397 -0.0248
 
              Baa    -0.0781    -3.013    -1.075    -1.005 -0.5629  0.6982  0.4423
    13 N(14)  Bbb    -0.0764    -2.947    -1.051    -0.983 -0.0063 -0.5387  0.8424
              Bcc     0.1545     5.960     2.126     1.988  0.8265  0.4714  0.3077
 
              Baa    -0.0143    -7.651    -2.730    -2.552 -0.5492  0.6656  0.5054
    14 H(1)   Bbb    -0.0066    -3.507    -1.251    -1.170  0.4664 -0.2577  0.8462
              Bcc     0.0209    11.158     3.981     3.722  0.6934  0.7004 -0.1690
 
              Baa    -0.0134    -7.167    -2.557    -2.391 -0.2637  0.8388 -0.4763
    15 H(1)   Bbb    -0.0052    -2.764    -0.986    -0.922  0.8420 -0.0407 -0.5379
              Bcc     0.0186     9.931     3.544     3.313  0.4706  0.5429  0.6955
 
              Baa    -3.2611  -461.718  -164.753  -154.013 -0.4784  0.8612  0.1718
    16 Cu(63) Bbb    -0.7123  -100.852   -35.986   -33.640 -0.1792 -0.2873  0.9409
              Bcc     3.9735   562.570   200.739   187.653  0.8596  0.4194  0.2918
 
              Baa    -0.0018    -0.948    -0.338    -0.316 -0.1225  0.6662  0.7356
    17 H(1)   Bbb    -0.0014    -0.748    -0.267    -0.249  0.2795  0.7344 -0.6185
              Bcc     0.0032     1.696     0.605     0.566  0.9523 -0.1298  0.2762
 
              Baa    -0.0019    -1.039    -0.371    -0.347 -0.2568  0.8869 -0.3840
    18 H(1)   Bbb    -0.0016    -0.869    -0.310    -0.290 -0.5826  0.1750  0.7937
              Bcc     0.0036     1.909     0.681     0.637  0.7711  0.4276  0.4718
 
              Baa    -0.0014    -0.749    -0.267    -0.250 -0.3952  0.4747  0.7864
    19 H(1)   Bbb    -0.0013    -0.712    -0.254    -0.237 -0.4198  0.6682 -0.6143
              Bcc     0.0027     1.461     0.521     0.487  0.8171  0.5729  0.0648
 
              Baa    -0.0017    -0.235    -0.084    -0.078 -0.3703  0.9225 -0.1088
    20 C(13)  Bbb    -0.0016    -0.208    -0.074    -0.070 -0.2226  0.0256  0.9746
              Bcc     0.0033     0.443     0.158     0.148  0.9019  0.3851  0.1959
 
              Baa    -0.0036    -0.484    -0.173    -0.162 -0.1742 -0.5025  0.8468
    21 C(13)  Bbb    -0.0035    -0.470    -0.168    -0.157 -0.1121  0.8645  0.4900
              Bcc     0.0071     0.954     0.340     0.318  0.9783  0.0096  0.2069
 
              Baa    -0.0009    -0.482    -0.172    -0.161 -0.0821  0.8966  0.4351
    22 H(1)   Bbb    -0.0008    -0.431    -0.154    -0.144  0.3392 -0.3854  0.8581
              Bcc     0.0017     0.913     0.326     0.304  0.9371  0.2180 -0.2725
 
              Baa    -0.0013    -0.168    -0.060    -0.056 -0.0767  0.9970  0.0128
    23 C(13)  Bbb    -0.0012    -0.162    -0.058    -0.054  0.2096  0.0035  0.9778
              Bcc     0.0025     0.330     0.118     0.110  0.9748  0.0777 -0.2092
 
              Baa    -0.0009    -0.488    -0.174    -0.163 -0.0749  0.7058 -0.7045
    24 H(1)   Bbb    -0.0008    -0.416    -0.149    -0.139  0.2545  0.6966  0.6708
              Bcc     0.0017     0.904     0.323     0.302  0.9642 -0.1290 -0.2318
 
              Baa    -0.0035     0.256     0.091     0.085  0.2414 -0.1852  0.9526
    25 O(17)  Bbb    -0.0013     0.096     0.034     0.032  0.2875  0.9512  0.1121
              Bcc     0.0049    -0.352    -0.125    -0.117  0.9269 -0.2468 -0.2829
 
              Baa    -0.0069    -0.927    -0.331    -0.309  0.1184 -0.4241  0.8979
    26 C(13)  Bbb    -0.0049    -0.652    -0.233    -0.217  0.1433  0.9021  0.4072
              Bcc     0.0118     1.578     0.563     0.527  0.9826 -0.0804 -0.1675
 
              Baa    -0.0008    -0.433    -0.155    -0.145 -0.1605  0.8377 -0.5220
    27 H(1)   Bbb    -0.0008    -0.415    -0.148    -0.139 -0.4149  0.4226  0.8057
              Bcc     0.0016     0.849     0.303     0.283  0.8956  0.3459  0.2797
 
              Baa    -0.0867    -3.345    -1.194    -1.116 -0.5053  0.7945  0.3369
    28 N(14)  Bbb    -0.0849    -3.274    -1.168    -1.092 -0.1064 -0.4448  0.8893
              Bcc     0.1716     6.619     2.362     2.208  0.8563  0.4135  0.3093
 
              Baa    -0.0077    -1.030    -0.368    -0.344  0.1488 -0.1762  0.9730
    29 C(13)  Bbb    -0.0021    -0.285    -0.102    -0.095  0.4863  0.8698  0.0831
              Bcc     0.0098     1.315     0.469     0.439  0.8610 -0.4608 -0.2151
 
              Baa    -0.0246     1.777     0.634     0.593  0.7141  0.6983  0.0494
    30 O(17)  Bbb    -0.0225     1.627     0.581     0.543  0.1408 -0.2123  0.9670
              Bcc     0.0470    -3.404    -1.215    -1.135  0.6858 -0.6836 -0.2499
 
              Baa    -0.0016    -0.866    -0.309    -0.289 -0.0691 -0.4498  0.8904
    31 H(1)   Bbb    -0.0015    -0.801    -0.286    -0.267  0.6845  0.6280  0.3704
              Bcc     0.0031     1.667     0.595     0.556  0.7258 -0.6351 -0.2645
 
              Baa    -0.0006    -0.343    -0.123    -0.115 -0.0741  0.9926 -0.0960
    32 H(1)   Bbb    -0.0006    -0.296    -0.106    -0.099  0.0015  0.0964  0.9953
              Bcc     0.0012     0.639     0.228     0.213  0.9973  0.0736 -0.0086
 
              Baa    -0.0028     0.204     0.073     0.068  0.8784 -0.1757 -0.4445
    33 O(17)  Bbb    -0.0024     0.172     0.061     0.057  0.4091 -0.2044  0.8893
              Bcc     0.0052    -0.376    -0.134    -0.125  0.2471  0.9630  0.1076
 
              Baa    -0.0405     2.929     1.045     0.977 -0.1690  0.9486  0.2677
    34 O(17)  Bbb    -0.0375     2.713     0.968     0.905  0.9592  0.0959  0.2660
              Bcc     0.0780    -5.642    -2.013    -1.882 -0.2266 -0.3018  0.9261
 
              Baa    -0.1954   -10.226    -3.649    -3.411  0.8486  0.4317  0.3057
    35 Cl(35) Bbb    -0.1943   -10.169    -3.629    -3.392 -0.4957  0.8507  0.1747
              Bcc     0.3897    20.396     7.278     6.803 -0.1847 -0.2998  0.9360
 
              Baa    -0.0071    -3.770    -1.345    -1.257  0.9554  0.1868  0.2287
    36 H(1)   Bbb    -0.0050    -2.677    -0.955    -0.893 -0.2872  0.7680  0.5724
              Bcc     0.0121     6.446     2.300     2.150 -0.0688 -0.6126  0.7874
 
              Baa    -0.0016    -0.838    -0.299    -0.279 -0.4149  0.0998  0.9044
    37 H(1)   Bbb    -0.0015    -0.789    -0.282    -0.263  0.8844 -0.1893  0.4266
              Bcc     0.0030     1.627     0.581     0.543  0.2138  0.9768 -0.0097
 
              Baa    -0.0036    -1.918    -0.684    -0.640 -0.2841 -0.0612  0.9569
    38 H(1)   Bbb    -0.0034    -1.809    -0.645    -0.603  0.9584  0.0101  0.2852
              Bcc     0.0070     3.727     1.330     1.243 -0.0271  0.9981  0.0558
 
              Baa    -0.0071    -3.773    -1.346    -1.258  0.9772 -0.1076  0.1832
    39 H(1)   Bbb    -0.0049    -2.618    -0.934    -0.873  0.1182  0.9918 -0.0481
              Bcc     0.0120     6.391     2.280     2.132 -0.1765  0.0686  0.9819
 
              Baa    -0.0032    -1.682    -0.600    -0.561 -0.0994  0.9934 -0.0580
    40 H(1)   Bbb    -0.0026    -1.395    -0.498    -0.465  0.3695  0.0909  0.9248
              Bcc     0.0058     3.077     1.098     1.026  0.9239  0.0705 -0.3760
 
              Baa    -0.0029    -1.548    -0.552    -0.516 -0.4613 -0.2552  0.8497
    41 H(1)   Bbb    -0.0027    -1.430    -0.510    -0.477 -0.0422  0.9630  0.2663
              Bcc     0.0056     2.978     1.063     0.993  0.8862 -0.0870  0.4550
 
              Baa    -0.0029     0.209     0.074     0.070 -0.5555 -0.3231  0.7662
    42 O(17)  Bbb    -0.0010     0.071     0.025     0.024  0.2852  0.7915  0.5406
              Bcc     0.0039    -0.279    -0.100    -0.093  0.7811 -0.5188  0.3475
 
              Baa    -0.0016    -0.849    -0.303    -0.283 -0.1065  0.2170  0.9703
    43 H(1)   Bbb    -0.0015    -0.811    -0.289    -0.271  0.7752  0.6293 -0.0556
              Bcc     0.0031     1.660     0.592     0.554 -0.6227  0.7463 -0.2352
 
              Baa    -0.0047    -2.502    -0.893    -0.834 -0.3134  0.9300 -0.1917
    44 H(1)   Bbb    -0.0036    -1.913    -0.683    -0.638  0.3609  0.3034  0.8819
              Bcc     0.0083     4.414     1.575     1.472  0.8783  0.2072 -0.4308
 
              Baa    -0.0151    -8.053    -2.874    -2.686 -0.4630  0.8520  0.2443
    45 H(1)   Bbb    -0.0063    -3.338    -1.191    -1.114  0.6135  0.5070 -0.6054
              Bcc     0.0214    11.392     4.065     3.800  0.6397  0.1304  0.7575
 
              Baa    -0.0140    -7.466    -2.664    -2.490 -0.3249  0.0357  0.9451
    46 H(1)   Bbb    -0.0056    -3.011    -1.075    -1.004  0.7880 -0.5423  0.2914
              Bcc     0.0196    10.477     3.738     3.495  0.5229  0.8394  0.1480
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jun 11 17:24:03 2021, MaxMem=  4294967296 cpu:        24.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Fri Jun 11 17:24:29 2021, MaxMem=  4294967296 cpu:       407.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jun 11 17:24:29 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jun 11 17:38:17 2021, MaxMem=  4294967296 cpu:     13257.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.05871490D-01 1.49663822D+00-5.56883223D+00
 Polarizability= 2.63246543D+02 5.72408341D+00 2.31348270D+02
                 4.77515848D-02-7.42244458D-01 2.18449563D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000296656   -0.000499960   -0.000395171
      2        6          -0.001116985    0.000441462    0.001488517
      3        6          -0.000195157   -0.000111327   -0.000546928
      4        1          -0.000166534   -0.000137690   -0.000051737
      5        1           0.000044297   -0.000190793    0.000008845
      6        1           0.000186215   -0.000102609   -0.000082885
      7        6          -0.000269533   -0.000183385   -0.000259646
      8        1          -0.000062715   -0.000015791    0.000108324
      9        1           0.000084767    0.000151533   -0.000054174
     10        1           0.000013189    0.000083489   -0.000087904
     11        6          -0.001895965    0.000333417    0.000733587
     12        8           0.003154285    0.000050553   -0.001993287
     13        7          -0.000513341   -0.000876974    0.001006172
     14        1           0.000910346    0.000861163   -0.000026093
     15        1           0.000608963   -0.001409831   -0.000502924
     16       29          -0.000829009    0.001531241    0.000360805
     17        1          -0.000135460   -0.000054563    0.000112777
     18        1           0.000106714   -0.000004199    0.000040819
     19        1           0.000052228    0.000082043    0.000088800
     20        6          -0.000036081   -0.000008669   -0.000065441
     21        6          -0.000146097   -0.000096421   -0.000133104
     22        1           0.000016665   -0.000000961   -0.000073305
     23        6           0.000029681   -0.000026823   -0.000042843
     24        1           0.000016902    0.000049026   -0.000020078
     25        8          -0.000060186    0.000059624   -0.000016896
     26        6           0.000023384   -0.000151408   -0.000186156
     27        1           0.000011418    0.000012448    0.000008895
     28        7           0.000214025   -0.000436731    0.000202284
     29        6          -0.000230801    0.000034409    0.000234911
     30        8           0.000433656    0.000427394   -0.000244797
     31        1          -0.000047693   -0.000054779   -0.000020078
     32        1          -0.000019383    0.000002258   -0.000010758
     33        8          -0.000020041    0.000129160   -0.000037225
     34        8           0.000047098    0.000026293   -0.000164083
     35       17           0.000025985   -0.000157565    0.000191668
     36        1           0.000137912   -0.000109463    0.000046913
     37        1           0.000137743    0.000003259   -0.000029210
     38        1          -0.000015148   -0.000145589    0.000021450
     39        1          -0.000211652    0.000131904    0.000183191
     40        1           0.000190030   -0.000130016   -0.000140097
     41        1          -0.000084261    0.000469748   -0.000744119
     42        8          -0.000605584    0.000303174    0.001034688
     43        1          -0.000072248   -0.000184298    0.000022531
     44        1          -0.000064804   -0.000116973    0.000050457
     45        1           0.000098203   -0.000005903    0.000066530
     46        1          -0.000041686    0.000029124   -0.000083222
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003154285 RMS     0.000512220
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jun 11 17:38:18 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003582165 RMS     0.000378334
 Search for a local minimum.
 Step number   1 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37833D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00005   0.00036   0.00045   0.00062   0.00096
     Eigenvalues ---    0.00168   0.00182   0.00197   0.00228   0.00243
     Eigenvalues ---    0.00307   0.00314   0.00323   0.00382   0.00431
     Eigenvalues ---    0.00470   0.00660   0.00736   0.00916   0.01107
     Eigenvalues ---    0.01308   0.01487   0.01743   0.01885   0.01919
     Eigenvalues ---    0.02039   0.02303   0.02787   0.03005   0.03114
     Eigenvalues ---    0.03298   0.03469   0.03651   0.03881   0.03962
     Eigenvalues ---    0.04233   0.04373   0.04406   0.04550   0.04690
     Eigenvalues ---    0.04723   0.04755   0.04774   0.04840   0.04872
     Eigenvalues ---    0.04885   0.04950   0.05052   0.05078   0.05133
     Eigenvalues ---    0.05271   0.05318   0.05833   0.05839   0.06176
     Eigenvalues ---    0.06500   0.06917   0.07693   0.07886   0.08557
     Eigenvalues ---    0.09063   0.10312   0.10754   0.12434   0.12678
     Eigenvalues ---    0.12775   0.13049   0.13123   0.13149   0.13319
     Eigenvalues ---    0.13850   0.14361   0.14553   0.15000   0.15172
     Eigenvalues ---    0.15770   0.15928   0.15993   0.16235   0.16540
     Eigenvalues ---    0.17483   0.17681   0.19097   0.19610   0.19695
     Eigenvalues ---    0.20712   0.20854   0.24362   0.25324   0.25670
     Eigenvalues ---    0.25769   0.28676   0.28877   0.30575   0.31286
     Eigenvalues ---    0.32094   0.32184   0.33081   0.34369   0.34819
     Eigenvalues ---    0.34846   0.34888   0.34962   0.35017   0.35266
     Eigenvalues ---    0.35364   0.35513   0.35563   0.35580   0.35786
     Eigenvalues ---    0.36002   0.36161   0.36383   0.36398   0.36493
     Eigenvalues ---    0.37390   0.41345   0.45180   0.46856   0.47437
     Eigenvalues ---    0.47704   0.47950   0.48902   0.54731   0.54985
     Eigenvalues ---    0.55123   0.57244   0.57463   0.58003   0.68546
     Eigenvalues ---    0.84758   0.88653
 Eigenvalue     1 is  -5.14D-05 should be greater than     0.000000 Eigenvector:
                          D69       D71       D72       D70       D47
   1                   -0.49681  -0.47939   0.41112   0.39371  -0.17035
                          D48       D44       D50       D43       D52
   1                   -0.11190   0.10659  -0.09912   0.09556  -0.09377
 RFO step:  Lambda=-9.08157617D-04 EMin=-5.13766116D-05
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.08304412 RMS(Int)=  0.00227782
 Iteration  2 RMS(Cart)=  0.00450886 RMS(Int)=  0.00020977
 Iteration  3 RMS(Cart)=  0.00000942 RMS(Int)=  0.00020970
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020970
 ITry= 1 IFail=0 DXMaxC= 4.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92779  -0.00064   0.00000  -0.00093  -0.00093   2.92686
    R2        2.86034  -0.00087   0.00000  -0.00379  -0.00365   2.85669
    R3        2.79450  -0.00072   0.00000   0.00090   0.00065   2.79515
    R4        2.04732   0.00067   0.00000   0.00192   0.00192   2.04924
    R5        2.87903   0.00018   0.00000   0.00127   0.00127   2.88030
    R6        2.88578   0.00000   0.00000  -0.00058  -0.00058   2.88520
    R7        2.05753  -0.00023   0.00000  -0.00266  -0.00266   2.05487
    R8        2.04836   0.00016   0.00000   0.00032   0.00032   2.04867
    R9        2.04997  -0.00003   0.00000   0.00000   0.00000   2.04998
   R10        2.05184   0.00018   0.00000   0.00077   0.00077   2.05260
   R11        2.05104   0.00001   0.00000  -0.00019  -0.00019   2.05085
   R12        2.05372   0.00008   0.00000  -0.00002  -0.00002   2.05370
   R13        2.04976  -0.00004   0.00000   0.00001   0.00001   2.04976
   R14        2.28946  -0.00358   0.00000  -0.00500  -0.00470   2.28476
   R15        2.46782  -0.00094   0.00000   0.00025   0.00025   2.46807
   R16        3.84613  -0.00012   0.00000  -0.03273  -0.03249   3.81364
   R17        1.90387   0.00076   0.00000   0.00066   0.00066   1.90453
   R18        1.90504  -0.00031   0.00000   0.00041   0.00041   1.90545
   R19        3.83867   0.00016   0.00000   0.00622   0.00593   3.84459
   R20        3.79827  -0.00018   0.00000   0.00612   0.00582   3.80409
   R21        4.23139  -0.00007   0.00000  -0.02879  -0.02879   4.20259
   R22        4.50185   0.00014   0.00000  -0.03772  -0.03772   4.46412
   R23        2.05660   0.00005   0.00000  -0.00042  -0.00042   2.05617
   R24        2.04831   0.00010   0.00000   0.00044   0.00044   2.04875
   R25        2.05552  -0.00011   0.00000  -0.00032  -0.00032   2.05520
   R26        2.88629  -0.00004   0.00000  -0.00071  -0.00071   2.88558
   R27        2.05006  -0.00001   0.00000   0.00005   0.00005   2.05011
   R28        2.88704   0.00007   0.00000   0.00005   0.00005   2.88709
   R29        2.92017   0.00006   0.00000  -0.00041  -0.00041   2.91976
   R30        2.05553   0.00006   0.00000   0.00011   0.00011   2.05564
   R31        2.04244   0.00005   0.00000   0.00079   0.00079   2.04323
   R32        2.05085   0.00001   0.00000   0.00008   0.00008   2.05093
   R33        2.47155   0.00010   0.00000   0.00173   0.00173   2.47327
   R34        1.81480  -0.00006   0.00000  -0.00032  -0.00032   1.81449
   R35        2.77855   0.00023   0.00000  -0.00063  -0.00063   2.77792
   R36        2.87152   0.00047   0.00000   0.00100   0.00100   2.87253
   R37        2.05613   0.00001   0.00000  -0.00029  -0.00029   2.05585
   R38        1.90804   0.00005   0.00000  -0.00020  -0.00020   1.90784
   R39        1.91921   0.00022   0.00000   0.00032   0.00031   1.91952
   R40        2.28174   0.00056   0.00000  -0.00044  -0.00044   2.28130
   R41        1.79962  -0.00002   0.00000  -0.00006  -0.00006   1.79956
   R42        1.80884  -0.00004   0.00000  -0.00007   0.00024   1.80909
   R43        3.70643   0.00028   0.00000  -0.01474  -0.01463   3.69180
   R44        1.80259   0.00011   0.00000   0.00024   0.00024   1.80283
   R45        1.80302  -0.00005   0.00000   0.00008   0.00008   1.80310
   R46        1.81480   0.00020   0.00000   0.00025   0.00025   1.81506
    A1        1.96988  -0.00050   0.00000  -0.01091  -0.01064   1.95924
    A2        1.92805  -0.00017   0.00000  -0.00148  -0.00142   1.92663
    A3        1.89382   0.00047   0.00000   0.00420   0.00412   1.89794
    A4        1.89843   0.00046   0.00000  -0.00196  -0.00248   1.89594
    A5        1.85487   0.00002   0.00000   0.00907   0.00913   1.86400
    A6        1.91716  -0.00028   0.00000   0.00171   0.00186   1.91902
    A7        1.99858  -0.00102   0.00000  -0.01075  -0.01075   1.98783
    A8        1.91038  -0.00004   0.00000   0.00129   0.00126   1.91164
    A9        1.84996   0.00040   0.00000   0.00327   0.00328   1.85324
   A10        1.91707   0.00079   0.00000  -0.00044  -0.00046   1.91661
   A11        1.88444   0.00010   0.00000   0.00492   0.00493   1.88937
   A12        1.90014  -0.00022   0.00000   0.00246   0.00245   1.90259
   A13        1.96629  -0.00023   0.00000  -0.00078  -0.00078   1.96550
   A14        1.89725   0.00027   0.00000   0.00252   0.00252   1.89977
   A15        1.94573   0.00017   0.00000   0.00091   0.00091   1.94664
   A16        1.87767  -0.00003   0.00000  -0.00120  -0.00120   1.87647
   A17        1.88954  -0.00003   0.00000  -0.00081  -0.00081   1.88873
   A18        1.88451  -0.00016   0.00000  -0.00073  -0.00074   1.88378
   A19        1.97510  -0.00019   0.00000   0.00250   0.00250   1.97760
   A20        1.92588   0.00026   0.00000   0.00272   0.00271   1.92859
   A21        1.91424   0.00015   0.00000   0.00011   0.00011   1.91435
   A22        1.88304  -0.00003   0.00000  -0.00123  -0.00124   1.88181
   A23        1.87590  -0.00005   0.00000  -0.00396  -0.00396   1.87195
   A24        1.88698  -0.00015   0.00000  -0.00043  -0.00043   1.88655
   A25        2.15591   0.00017   0.00000  -0.00051  -0.00054   2.15536
   A26        1.97691   0.00066   0.00000   0.00229   0.00228   1.97919
   A27        2.15025  -0.00082   0.00000  -0.00162  -0.00163   2.14862
   A28        2.52492   0.00055   0.00000   0.01409   0.01401   2.53893
   A29        1.91613  -0.00027   0.00000  -0.00324  -0.00363   1.91250
   A30        1.93268  -0.00082   0.00000  -0.01509  -0.01511   1.91757
   A31        2.02390   0.00067   0.00000   0.00354   0.00184   2.02575
   A32        1.85683   0.00010   0.00000  -0.00112  -0.00084   1.85599
   A33        1.79463   0.00009   0.00000   0.04554   0.04589   1.84051
   A34        1.92791   0.00025   0.00000  -0.02542  -0.02494   1.90297
   A35        1.54484  -0.00029   0.00000  -0.02333  -0.02306   1.52178
   A36        1.59432   0.00043   0.00000   0.02023   0.02023   1.61455
   A37        1.53941  -0.00029   0.00000  -0.00257  -0.00240   1.53701
   A38        1.60461   0.00015   0.00000   0.00538   0.00530   1.60991
   A39        1.89058  -0.00002   0.00000  -0.00072  -0.00072   1.88986
   A40        1.97423  -0.00005   0.00000  -0.00238  -0.00238   1.97185
   A41        1.87209   0.00002   0.00000   0.00064   0.00064   1.87273
   A42        1.93934   0.00002   0.00000   0.00140   0.00140   1.94074
   A43        1.87819   0.00002   0.00000   0.00063   0.00063   1.87882
   A44        1.90588   0.00002   0.00000   0.00053   0.00053   1.90641
   A45        1.88835  -0.00012   0.00000  -0.00149  -0.00149   1.88686
   A46        1.90123  -0.00002   0.00000   0.00009   0.00009   1.90132
   A47        1.88401   0.00019   0.00000   0.00348   0.00347   1.88748
   A48        1.89979   0.00026   0.00000   0.00326   0.00326   1.90305
   A49        1.94238  -0.00013   0.00000   0.00145   0.00145   1.94384
   A50        1.94677  -0.00018   0.00000  -0.00671  -0.00670   1.94007
   A51        1.92325   0.00002   0.00000  -0.00032  -0.00032   1.92293
   A52        1.96852  -0.00004   0.00000  -0.00192  -0.00192   1.96660
   A53        1.91227   0.00004   0.00000   0.00250   0.00250   1.91476
   A54        1.89200  -0.00002   0.00000  -0.00071  -0.00071   1.89129
   A55        1.87909  -0.00001   0.00000   0.00056   0.00056   1.87965
   A56        1.88622   0.00000   0.00000  -0.00002  -0.00002   1.88621
   A57        1.91373   0.00006   0.00000   0.00021   0.00021   1.91394
   A58        1.99883  -0.00012   0.00000   0.00601   0.00601   2.00484
   A59        2.01120  -0.00015   0.00000  -0.00005  -0.00006   2.01114
   A60        1.89520  -0.00006   0.00000  -0.00355  -0.00354   1.89166
   A61        1.85924   0.00042   0.00000  -0.00054  -0.00055   1.85869
   A62        1.86160  -0.00010   0.00000  -0.00351  -0.00350   1.85809
   A63        1.82455   0.00002   0.00000   0.00092   0.00092   1.82546
   A64        2.00868   0.00026   0.00000   0.00026   0.00029   2.00897
   A65        1.81406  -0.00006   0.00000   0.00865   0.00873   1.82280
   A66        1.91443  -0.00011   0.00000  -0.00660  -0.00694   1.90750
   A67        1.92277  -0.00007   0.00000   0.00194   0.00169   1.92446
   A68        1.93195  -0.00015   0.00000  -0.00535  -0.00512   1.92683
   A69        1.86338   0.00013   0.00000   0.00218   0.00233   1.86570
   A70        2.01504  -0.00037   0.00000  -0.00220  -0.00220   2.01284
   A71        2.13138  -0.00016   0.00000   0.00165   0.00165   2.13303
   A72        2.13641   0.00053   0.00000   0.00055   0.00055   2.13696
   A73        1.85912  -0.00037   0.00000  -0.00001  -0.00023   1.85889
   A74        2.27586   0.00003   0.00000   0.01133   0.01111   2.28698
   A75        1.76618   0.00051   0.00000  -0.00975  -0.00902   1.75716
   A76        2.18519  -0.00004   0.00000  -0.00447  -0.00521   2.17998
   A77        2.20218  -0.00014   0.00000  -0.01485  -0.01559   2.18659
   A78        1.86816   0.00019   0.00000   0.00387   0.00309   1.87124
   A79        2.53792   0.00016   0.00000  -0.00628  -0.00546   2.53247
   A80        1.93063   0.00000   0.00000  -0.00098  -0.00098   1.92965
   A81        2.73875   0.00032   0.00000   0.04066   0.04041   2.77915
   A82        3.19894   0.00058   0.00000   0.02561   0.02553   3.22446
   A83        3.14402  -0.00014   0.00000   0.00281   0.00290   3.14693
   A84        3.11192   0.00151   0.00000   0.03640   0.03690   3.14881
   A85        3.14153  -0.00006   0.00000   0.00953   0.00948   3.15101
    D1        0.75281  -0.00006   0.00000   0.02310   0.02323   0.77604
    D2        2.91398   0.00020   0.00000   0.01567   0.01582   2.92980
    D3       -1.32257   0.00014   0.00000   0.02099   0.02114  -1.30143
    D4        2.88244   0.00005   0.00000   0.01179   0.01163   2.89407
    D5       -1.23958   0.00032   0.00000   0.00437   0.00422  -1.23536
    D6        0.80706   0.00025   0.00000   0.00969   0.00953   0.81659
    D7       -1.29816  -0.00010   0.00000   0.01564   0.01565  -1.28251
    D8        0.86301   0.00017   0.00000   0.00822   0.00824   0.87125
    D9        2.90965   0.00010   0.00000   0.01354   0.01356   2.92320
   D10        1.73949   0.00007   0.00000  -0.03972  -0.03957   1.69992
   D11       -1.41840   0.00019   0.00000  -0.02929  -0.02925  -1.44765
   D12       -0.40672   0.00029   0.00000  -0.02900  -0.02888  -0.43560
   D13        2.71857   0.00041   0.00000  -0.01857  -0.01856   2.70001
   D14       -2.46994   0.00038   0.00000  -0.03492  -0.03475  -2.50469
   D15        0.65535   0.00050   0.00000  -0.02449  -0.02443   0.63092
   D16        0.10222   0.00089   0.00000   0.17756   0.17736   0.27958
   D17        2.14741   0.00037   0.00000   0.16518   0.16530   2.31271
   D18       -1.92142   0.00055   0.00000   0.11927   0.11948  -1.80194
   D19        2.27337   0.00047   0.00000   0.16149   0.16140   2.43476
   D20       -1.96462  -0.00006   0.00000   0.14911   0.14933  -1.81529
   D21        0.24972   0.00012   0.00000   0.10320   0.10352   0.35324
   D22       -1.98635   0.00059   0.00000   0.17220   0.17196  -1.81438
   D23        0.05885   0.00006   0.00000   0.15982   0.15990   0.21875
   D24        2.27320   0.00024   0.00000   0.11391   0.11409   2.38729
   D25       -1.12476   0.00003   0.00000   0.00186   0.00187  -1.12288
   D26        3.07905   0.00002   0.00000   0.00216   0.00217   3.08122
   D27        1.00375  -0.00005   0.00000   0.00091   0.00092   1.00467
   D28        3.00084   0.00021   0.00000   0.00842   0.00841   3.00925
   D29        0.92146   0.00021   0.00000   0.00872   0.00871   0.93017
   D30       -1.15384   0.00013   0.00000   0.00747   0.00746  -1.14638
   D31        0.93110  -0.00003   0.00000   0.00281   0.00281   0.93391
   D32       -1.14828  -0.00003   0.00000   0.00311   0.00311  -1.14517
   D33        3.05960  -0.00011   0.00000   0.00186   0.00186   3.06146
   D34        0.92900   0.00042   0.00000   0.02174   0.02175   0.95075
   D35       -1.18283   0.00040   0.00000   0.01964   0.01965  -1.16318
   D36        3.02342   0.00034   0.00000   0.01843   0.01844   3.04186
   D37        3.13733  -0.00035   0.00000   0.00862   0.00862  -3.13724
   D38        1.02550  -0.00037   0.00000   0.00652   0.00651   1.03201
   D39       -1.05144  -0.00043   0.00000   0.00531   0.00531  -1.04614
   D40       -1.08583   0.00009   0.00000   0.01578   0.01578  -1.07005
   D41        3.08553   0.00008   0.00000   0.01367   0.01367   3.09920
   D42        1.00859   0.00001   0.00000   0.01247   0.01247   1.02106
   D43        2.97895  -0.00005   0.00000   0.08701   0.08690   3.06585
   D44       -0.14474  -0.00019   0.00000   0.07552   0.07556  -0.06918
   D45        3.11330  -0.00007   0.00000  -0.00868  -0.00862   3.10468
   D46       -0.04454   0.00006   0.00000   0.00173   0.00167  -0.04287
   D47       -2.85569  -0.00011   0.00000  -0.11340  -0.11326  -2.96894
   D48       -1.48335   0.00010   0.00000  -0.09059  -0.09083  -1.57418
   D49        1.65811   0.00004   0.00000  -0.08107  -0.08124   1.57687
   D50        2.70893   0.00001   0.00000  -0.11998  -0.12022   2.58871
   D51       -0.43280  -0.00005   0.00000  -0.11046  -0.11063  -0.54343
   D52        0.73339  -0.00026   0.00000  -0.13127  -0.13151   0.60187
   D53       -2.40834  -0.00031   0.00000  -0.12174  -0.12192  -2.53026
   D54       -2.43468   0.00060   0.00000  -0.04198  -0.04141  -2.47609
   D55        1.74188   0.00008   0.00000  -0.06382  -0.06363   1.67826
   D56       -0.26130   0.00022   0.00000  -0.06502  -0.06448  -0.32578
   D57        1.73683   0.00051   0.00000  -0.07547  -0.07549   1.66133
   D58       -0.36980  -0.00001   0.00000  -0.09732  -0.09771  -0.46750
   D59       -2.37298   0.00013   0.00000  -0.09851  -0.09856  -2.47154
   D60       -0.23554  -0.00014   0.00000  -0.09364  -0.09318  -0.32872
   D61       -2.34216  -0.00066   0.00000  -0.11548  -0.11540  -2.45756
   D62        1.93784  -0.00052   0.00000  -0.11668  -0.11625   1.82159
   D63       -0.97305   0.00008   0.00000   0.03511   0.03476  -0.93829
   D64       -3.07718   0.00006   0.00000   0.02659   0.02641  -3.05077
   D65        1.21885  -0.00001   0.00000   0.02260   0.02239   1.24124
   D66        2.16861   0.00014   0.00000   0.02558   0.02528   2.19389
   D67        0.06448   0.00012   0.00000   0.01707   0.01693   0.08141
   D68       -1.92268   0.00005   0.00000   0.01308   0.01291  -1.90977
   D69        1.78474  -0.00084   0.00000  -0.13594  -0.13621   1.64852
   D70       -1.07335  -0.00091   0.00000  -0.05878  -0.05925  -1.13260
   D71       -1.38654   0.00067   0.00000  -0.09900  -0.09853  -1.48507
   D72        2.03856   0.00059   0.00000  -0.02184  -0.02157   2.01700
   D73       -0.94993  -0.00003   0.00000   0.00115   0.00116  -0.94877
   D74       -3.01352  -0.00009   0.00000   0.00008   0.00008  -3.01344
   D75        1.11716   0.00006   0.00000   0.00533   0.00533   1.12249
   D76       -3.08079   0.00003   0.00000   0.00277   0.00278  -3.07802
   D77        1.13880  -0.00003   0.00000   0.00170   0.00170   1.14050
   D78       -1.01370   0.00011   0.00000   0.00695   0.00695  -1.00676
   D79        1.13330  -0.00002   0.00000   0.00081   0.00081   1.13411
   D80       -0.93029  -0.00008   0.00000  -0.00027  -0.00027  -0.93056
   D81       -3.08280   0.00006   0.00000   0.00498   0.00498  -3.07782
   D82       -3.09558   0.00001   0.00000   0.00335   0.00335  -3.09222
   D83        1.07068   0.00004   0.00000   0.00581   0.00581   1.07649
   D84       -1.03114   0.00004   0.00000   0.00537   0.00537  -1.02577
   D85       -1.04012   0.00001   0.00000   0.00347   0.00347  -1.03665
   D86        3.12614   0.00004   0.00000   0.00593   0.00593   3.13207
   D87        1.02432   0.00004   0.00000   0.00548   0.00549   1.02981
   D88        1.10976  -0.00010   0.00000   0.00310   0.00310   1.11286
   D89       -1.00717  -0.00007   0.00000   0.00556   0.00556  -1.00161
   D90       -3.10898  -0.00007   0.00000   0.00511   0.00511  -3.10387
   D91        1.41639   0.00021   0.00000   0.02512   0.02513   1.44152
   D92       -0.74959  -0.00015   0.00000   0.02064   0.02064  -0.72895
   D93       -2.78858  -0.00004   0.00000   0.02198   0.02199  -2.76659
   D94       -0.65330   0.00031   0.00000   0.02393   0.02394  -0.62937
   D95       -2.81929  -0.00004   0.00000   0.01945   0.01945  -2.79984
   D96        1.42491   0.00007   0.00000   0.02080   0.02079   1.44570
   D97       -2.77873   0.00020   0.00000   0.02344   0.02344  -2.75529
   D98        1.33847  -0.00016   0.00000   0.01896   0.01895   1.35742
   D99       -0.70052  -0.00005   0.00000   0.02030   0.02030  -0.68022
   D100      -3.10429   0.00008   0.00000   0.00160   0.00160  -3.10269
   D101       0.00923  -0.00002   0.00000   0.00209   0.00209   0.01133
   D102      -2.80177  -0.00019   0.00000  -0.04399  -0.04405  -2.84582
   D103      -0.75827  -0.00014   0.00000  -0.03136  -0.03142  -0.78969
   D104       1.29861  -0.00013   0.00000  -0.03075  -0.03065   1.26796
   D105      -0.55694  -0.00013   0.00000  -0.04003  -0.04007  -0.59701
   D106       1.48656  -0.00009   0.00000  -0.02739  -0.02744   1.45912
   D107      -2.73974  -0.00007   0.00000  -0.02679  -0.02668  -2.76642
   D108       1.38441   0.00003   0.00000  -0.04075  -0.04079   1.34362
   D109      -2.85528   0.00007   0.00000  -0.02811  -0.02816  -2.88344
   D110      -0.79839   0.00009   0.00000  -0.02751  -0.02740  -0.82579
   D111      -0.57314   0.00006   0.00000   0.03760   0.03760  -0.53555
   D112       2.59661   0.00017   0.00000   0.03708   0.03708   2.63369
   D113      -2.81074  -0.00002   0.00000   0.03005   0.03006  -2.78069
   D114       0.35901   0.00010   0.00000   0.02954   0.02954   0.38855
   D115       1.50544  -0.00008   0.00000   0.03380   0.03380   1.53925
   D116      -1.60799   0.00003   0.00000   0.03329   0.03329  -1.57470
   D117       0.39728  -0.00013   0.00000  -0.02914  -0.02913   0.36815
   D118       2.63245   0.00002   0.00000  -0.03783  -0.03773   2.59472
   D119      -1.55789  -0.00007   0.00000  -0.03718  -0.03717  -1.59506
   D120       2.60110  -0.00005   0.00000  -0.00399  -0.00387   2.59723
   D121       0.18557  -0.00019   0.00000  -0.01129  -0.01124   0.17433
   D122      -2.54127  -0.00012   0.00000   0.01878   0.01869  -2.52258
   D123      -0.38928  -0.00009   0.00000   0.01660   0.01675  -0.37253
         Item               Value     Threshold  Converged?
 Maximum Force            0.003582     0.000450     NO 
 RMS     Force            0.000378     0.000300     NO 
 Maximum Displacement     0.453928     0.001800     NO 
 RMS     Displacement     0.082681     0.001200     NO 
 Predicted change in Energy=-6.605014D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jun 11 17:38:18 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.996613    0.177033   -0.764368
      2          6           0        3.966257    0.516642    0.394648
      3          6           0        4.988206   -0.576291    0.684935
      4          1           0        4.529095   -1.494220    1.034107
      5          1           0        5.659670   -0.230386    1.463574
      6          1           0        5.584833   -0.807548   -0.192770
      7          6           0        4.684464    1.829327    0.091177
      8          1           0        4.007123    2.650462   -0.120352
      9          1           0        5.343966    1.713286   -0.764784
     10          1           0        5.287702    2.121396    0.944024
     11          6           0        2.473560   -1.238605   -0.677096
     12          8           0        1.402494   -1.525627   -0.195198
     13          7           0        1.846196    1.106746   -0.762925
     14          1           0        2.060718    1.908595   -0.191309
     15          1           0        1.687540    1.457092   -1.695018
     16         29           0        0.100034    0.367206   -0.025989
     17          1           0       -4.365300    0.557122    1.220816
     18          1           0       -3.480663   -1.596746    2.044239
     19          1           0       -3.948439   -2.385020    0.541681
     20          6           0       -4.183908   -1.567862    1.219623
     21          6           0       -4.189797   -0.227658    0.487851
     22          1           0       -5.200576   -1.030204   -1.243639
     23          6           0       -5.329866   -0.220200   -0.529156
     24          1           0       -5.394001    0.709951   -1.076669
     25          8           0       -3.623718    2.215834   -0.822755
     26          6           0       -2.831374    0.046944   -0.195176
     27          1           0       -5.170454   -1.755074    1.630264
     28          7           0       -1.657104   -0.427721    0.550962
     29          6           0       -2.563000    1.502396   -0.541968
     30          8           0       -1.447866    1.962795   -0.585114
     31          1           0       -3.359336    3.107277   -1.062309
     32          1           0       -6.275455   -0.377110   -0.020105
     33          8           0       -0.797822   -3.223007    0.464875
     34          8           0       -0.373667   -0.281155   -2.099884
     35         17           0        0.604053    1.080185    2.169039
     36          1           0       -0.195569   -1.148627   -2.454740
     37          1           0       -1.058029   -4.013481    0.001956
     38          1           0        0.087745   -3.012980    0.168001
     39          1           0       -0.517553    0.302857   -2.840592
     40          1           0        3.347308    0.647763    1.279031
     41          1           0        3.534356    0.255175   -1.702810
     42          8           0        3.289822   -2.125113   -1.180658
     43          1           0        2.933260   -3.010633   -1.074591
     44          1           0       -2.817951   -0.469849   -1.152406
     45          1           0       -1.738134   -0.178457    1.525930
     46          1           0       -1.596914   -1.440843    0.509266
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548826   0.000000
     3  C    2.575737   1.524188   0.000000
     4  H    2.894150   2.183864   1.084112   0.000000
     5  H    3.495939   2.137359   1.084801   1.749262   0.000000
     6  H    2.827545   2.172172   1.086191   1.758218   1.755617
     7  C    2.512146   1.526781   2.496358   3.458211   2.660247
     8  H    2.748407   2.195469   3.467412   4.334008   3.679541
     9  H    2.805377   2.162018   2.733205   3.766712   2.973736
    10  H    3.456623   2.150179   2.726599   3.695441   2.437042
    11  C    1.511698   2.541194   2.935512   2.686778   3.968661
    12  O    2.400879   3.330414   3.812244   3.359734   4.748971
    13  N    1.479131   2.486535   3.847225   4.146360   4.613871
    14  H    2.050025   2.431452   3.938610   4.378777   4.501815
    15  H    2.053857   3.231671   4.548980   4.922682   5.348093
    16  Cu   2.995252   3.891907   5.028899   4.919887   5.786663
    17  H    7.634342   8.372516   9.437154   9.129793  10.058784
    18  H    7.279400   7.914807   8.637753   8.073853   9.260119
    19  H    7.516889   8.431113   9.118972   8.538419   9.889798
    20  C    7.651193   8.452865   9.241038   8.715289   9.937021
    21  C    7.305909   8.190475   9.186736   8.827324   9.897679
    22  H    8.299459   9.439679  10.379630  10.003497  11.221126
    23  C    8.339267   9.370926  10.395356  10.063103  11.168751
    24  H    8.413319   9.477161  10.608860  10.381791  11.380717
    25  O    6.927402   7.872550   9.177927   9.147721   9.868769
    26  C    5.857160   6.839319   7.893595   7.619897   8.655992
    27  H    8.727444   9.495626  10.270421   9.721352  10.938192
    28  N    4.873695   5.704248   6.648321   6.296023   7.376109
    29  C    5.719733   6.669345   7.927607   7.858851   8.639273
    30  O    4.793169   5.688938   7.034416   7.092030   7.715195
    31  H    7.005225   7.905594   9.289940   9.369956   9.942965
    32  H    9.318381  10.288997  11.287463  10.913184  12.027886
    33  O    5.241091   6.056925   6.366448   5.629278   7.186959
    34  O    3.654083   5.068936   6.049133   5.943947   7.007280
    35  Cl   3.891645   3.843235   4.916022   4.829243   5.270156
    36  H    3.847695   5.311585   6.087418   5.883362   7.104941
    37  H    5.881138   6.776405   6.988398   6.215140   7.847014
    38  H    4.416673   5.249043   5.497198   4.773087   6.361422
    39  H    4.083613   5.533266   6.596637   6.611462   7.547733
    40  H    2.126042   1.087392   2.131620   2.458597   2.480367
    41  H    1.084412   2.157368   2.916564   3.397147   3.844310
    42  O    2.357784   3.149289   2.960371   2.615150   4.024690
    43  H    3.203352   3.958208   3.639335   3.048410   4.648157
    44  H    5.863290   7.027945   8.020177   7.733645   8.875289
    45  H    5.271590   5.856880   6.790376   6.422716   7.398250
    46  H    5.033901   5.898623   6.643954   6.148683   7.418486
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.800786   0.000000
     8  H    3.801612   1.085265   0.000000
     9  H    2.596117   1.086774   1.755205   0.000000
    10  H    3.155837   1.084688   1.747195   1.757767   0.000000
    11  C    3.178113   3.858827   4.217418   4.118322   4.673011
    12  O    4.243537   4.702027   4.922339   5.133244   5.449170
    13  N    4.238751   3.050800   2.732318   3.549971   3.973305
    14  H    4.449363   2.640100   2.084201   3.338673   3.427491
    15  H    4.751235   3.508647   3.046993   3.781590   4.512982
    16  Cu   5.611674   4.813369   4.526312   5.464117   5.561475
    17  H   10.142273   9.208302   8.733743   9.977433   9.782843
    18  H    9.370713   9.067619   8.876438   9.834683   9.587454
    19  H    9.690775   9.617208   9.438503  10.239715  10.284745
    20  C    9.899558   9.563593   9.310359  10.270550  10.168480
    21  C    9.815443   9.118171   8.708787   9.809638   9.774924
    22  H   10.838771  10.376545   9.979519  10.906118  11.167920
    23  C   10.935666  10.240712   9.776870  10.850096  10.972059
    24  H   11.118403  10.207465   9.646826  10.789249  10.962398
    25  O    9.712628   8.367231   7.675416   8.981942   9.085364
    26  C    8.459474   7.729600   7.317714   8.362854   8.456980
    27  H   10.949770  10.598874  10.329633  11.327789  11.174568
    28  N    7.289929   6.746937   6.481461   7.438419   7.408294
    29  C    8.476141   7.282410   6.682988   7.912916   8.014041
    30  O    7.568857   6.170953   5.517770   6.798788   6.908783
    31  H    9.802047   8.225959   7.440475   8.819251   8.931327
    32  H   11.869352  11.180365  10.719498  11.829423  11.869232
    33  O    6.856036   7.464662   7.611020   7.974999   8.113312
    34  O    6.278367   5.902506   5.630652   6.200936   6.862123
    35  Cl   5.826650   4.639879   4.391806   5.610250   4.951903
    36  H    6.216583   6.258165   6.127403   6.460105   7.232629
    37  H    7.378587   8.192838   8.371312   8.623763   8.876515
    38  H    5.933975   6.677100   6.893420   7.129904   7.348713
    39  H    6.744114   6.163308   5.777858   6.376181   7.164593
    40  H    3.048056   2.143613   2.530698   3.049452   2.459462
    41  H    2.759359   2.649357   2.909481   2.506126   3.682762
    42  O    2.824708   4.381801   4.944177   4.373301   5.151567
    43  H    3.558375   5.277399   5.840527   5.312522   5.996327
    44  H    8.464143   7.944743   7.575163   8.457731   8.764199
    45  H    7.548214   6.880370   6.612186   7.679988   7.415546
    46  H    7.243716   7.093978   6.967096   7.729654   7.763795
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209045   0.000000
    13  N    2.429326   2.729208   0.000000
    14  H    3.211120   3.496735   1.007832   0.000000
    15  H    2.986766   3.350720   1.008321   1.613771   0.000000
    16  Cu   2.938740   2.303878   2.034471   2.499498   2.548271
    17  H    7.320977   6.293678   6.543698   6.716716   6.778562
    18  H    6.556424   5.372649   6.600337   6.927625   7.072361
    19  H    6.636397   5.469372   6.890009   7.421750   7.178364
    20  C    6.930212   5.762933   6.888118   7.285042   7.219376
    21  C    6.839550   5.781436   6.307002   6.640314   6.492025
    22  H    7.697842   6.704119   7.379338   7.903817   7.337338
    23  C    7.870991   6.865883   7.301459   7.698483   7.308662
    24  H    8.115113   7.208825   7.257847   7.602200   7.147644
    25  O    7.009363   6.297235   5.581542   5.727646   5.435623
    26  C    5.479709   4.516483   4.829614   5.234340   4.965745
    27  H    8.001350   6.825584   7.946744   8.308456   8.270888
    28  N    4.384980   3.335160   4.044007   4.453261   4.447875
    29  C    5.735702   5.001431   4.432422   4.654753   4.404392
    30  O    5.063102   4.521690   3.408119   3.531030   3.364282
    31  H    7.284075   6.700053   5.584739   5.618937   5.347372
    32  H    8.815842   7.765349   8.289440   8.645549   8.341398
    33  O    3.992980   2.856253   5.219682   5.910597   5.722367
    34  O    3.323814   2.886397   2.939646   3.789972   2.726535
    35  Cl   4.119748   3.607961   3.184342   2.894716   4.030749
    36  H    3.208172   2.793111   3.481056   4.422732   3.303491
    37  H    4.542376   3.504634   5.936016   6.695888   6.351774
    38  H    3.091069   2.018092   4.575031   5.314473   5.100169
    39  H    4.000447   3.745403   3.248114   4.030455   2.739896
    40  H    2.854514   3.267916   2.575575   2.325277   3.500687
    41  H    2.099704   3.160536   2.111503   2.681425   2.203495
    42  O    1.306046   2.211905   3.564193   4.331317   3.957785
    43  H    1.873342   2.306907   4.269854   5.073492   4.679456
    44  H    5.368146   4.454556   4.938786   5.511997   4.930211
    45  H    4.869867   3.826316   4.442750   4.662186   4.978431
    46  H    4.244658   3.082192   4.468074   5.008774   4.903523
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.640021   0.000000
    18  H    4.578683   2.469768   0.000000
    19  H    4.928198   3.048147   1.760077   0.000000
    20  C    4.862941   2.132712   1.084149   1.087566   0.000000
    21  C    4.361255   1.088080   2.190802   2.171488   1.526981
    22  H    5.615327   3.048086   3.753560   2.567244   2.718520
    23  C    5.484710   2.144066   3.454966   2.782351   2.487497
    24  H    5.604091   2.521908   4.326867   3.779887   3.453362
    25  O    4.233036   2.734493   4.772409   4.809884   4.336067
    26  C    2.953700   2.149010   2.852766   2.775832   2.537440
    27  H    5.918217   2.482372   1.746951   1.753614   1.084871
    28  N    2.013036   2.958537   2.630943   3.013524   2.851626
    29  C    2.940517   2.692440   4.139474   4.266818   3.893203
    30  O    2.292274   3.707927   4.869917   5.140626   4.817525
    31  H    4.533121   3.567620   5.638545   5.751970   5.267263
    32  H    6.418793   2.461984   3.682375   3.124469   2.707283
    33  O    3.733192   5.252401   3.512371   3.261060   3.843791
    34  O    2.223917   5.259553   5.343965   4.917633   5.214661
    35  Cl   2.362312   5.085980   4.885329   5.948204   5.553208
    36  H    2.878188   5.814288   5.588691   4.958956   5.439076
    37  H    4.531259   5.771834   3.985057   3.361199   4.151492
    38  H    3.385770   5.803763   4.273117   4.101799   4.630475
    39  H    2.882281   5.600432   6.020804   5.516832   5.781617
    40  H    3.510922   7.713360   7.228039   7.935326   7.850589
    41  H    3.823460   8.428720   8.165812   8.246248   8.451963
    42  O    4.209473   8.459454   7.517885   7.444893   7.869468
    43  H    4.531725   8.441963   7.270804   7.096585   7.615713
    44  H    3.237918   3.013493   3.453639   2.795678   2.949237
    45  H    2.466792   2.745209   2.305773   3.274617   2.829501
    46  H    2.536764   3.487424   2.434944   2.534204   2.685755
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159586   0.000000
    23  C    1.527782   1.087800   0.000000
    24  H    2.185622   1.758815   1.081233   0.000000
    25  O    2.829980   3.633233   2.988545   2.337960   0.000000
    26  C    1.545071   2.805823   2.534832   2.789923   2.392854
    27  H    2.144713   2.964061   2.654118   3.667943   4.917093
    28  N    2.541366   4.017434   3.833915   4.231770   3.569741
    29  C    2.588451   3.723333   3.259302   2.988050   1.308801
    30  O    3.669813   4.845053   4.454046   4.169321   2.203370
    31  H    3.770206   4.532306   3.903761   3.144399   0.960185
    32  H    2.151819   1.754688   1.085307   1.753564   3.794642
    33  O    4.525277   5.206885   5.526696   6.242545   6.262960
    34  O    4.611083   4.959162   5.199502   5.218527   4.292883
    35  Cl   5.245745   7.056475   6.647003   6.829960   5.302319
    36  H    5.045878   5.150814   5.561552   5.690087   5.072985
    37  H    4.937258   5.254726   5.737565   6.501915   6.787288
    38  H    5.114459   5.821553   6.134832   6.742326   6.488224
    39  H    4.984512   5.124258   5.364204   5.201625   4.168862
    40  H    7.628911   9.068945   8.905967   9.053380   7.447923
    41  H    8.043299   8.840932   8.954210   8.961833   7.473735
    42  O    7.894869   8.560938   8.851677   9.135491   8.171227
    43  H    7.805390   8.373170   8.738608   9.120638   8.388882
    44  H    2.151991   2.449332   2.600093   2.834378   2.823265
    45  H    2.662833   4.514918   4.138316   4.574730   3.847646
    46  H    2.862746   4.028360   4.062415   4.643164   4.387881
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471426   0.000000
    28  N    1.470013   3.907734   0.000000
    29  C    1.520075   4.704096   2.395933   0.000000
    30  O    2.395127   5.708600   2.654998   1.207209   0.000000
    31  H    3.224330   5.845730   4.242222   1.865623   2.278436
    32  H    3.474502   2.417339   4.653799   4.193710   5.394442
    33  O    3.906863   4.757401   2.925645   5.143832   5.330814
    34  O    3.126641   6.252648   2.948844   3.225110   2.912687
    35  Cl   4.296424   6.455533   3.163034   4.190232   3.546087
    36  H    3.671851   6.465641   3.419070   4.036254   3.839883
    37  H    4.435162   4.966268   3.676680   5.743317   6.017683
    38  H    4.244560   5.600821   3.142408   5.283855   5.261523
    39  H    3.523845   6.772970   3.651707   3.302487   2.950942
    40  H    6.380469   8.857159   5.170193   6.243251   5.310182
    41  H    6.545138   9.535418   5.700622   6.330945   5.384027
    42  O    6.569478   8.922695   5.509240   6.915365   6.285805
    43  H    6.584311   8.634978   5.512287   7.131619   6.645964
    44  H    1.087909   3.863849   2.061748   2.080236   2.848984
    45  H    2.051386   3.778548   1.009584   2.789601   3.020882
    46  H    2.057581   3.758399   1.015765   3.271249   3.578357
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.661640   0.000000
    33  O    6.997581   6.191833   0.000000
    34  O    4.633816   6.258258   3.925862   0.000000
    35  Cl   5.500833   7.365031   4.835999   4.586163   0.000000
    36  H    5.482792   6.594520   3.631792   0.954018   5.194837
    37  H    7.558695   6.359655   0.952287   4.337781   5.779637
    38  H    7.131169   6.890102   0.957327   3.580374   4.585273
    39  H    4.370674   6.447553   4.841113   0.954160   5.192171
    40  H    7.517324   9.763999   5.729556   5.111322   2.916256
    41  H    7.487838   9.973147   5.963588   3.964588   4.925295
    42  O    8.461868   9.792697   4.541144   4.203131   5.357962
    43  H    8.776431   9.635757   4.041786   4.408746   5.716742
    44  H    3.618984   3.639374   3.778412   2.628278   5.014450
    45  H    4.485903   4.797600   3.358468   3.875416   2.735619
    46  H    5.124585   4.827059   1.953619   3.106264   3.735597
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.871251   0.000000
    38  H    3.230302   1.530155   0.000000
    39  H    1.536021   5.196438   4.518052   0.000000
    40  H    5.451609   6.539504   5.025950   5.659276   0.000000
    41  H    4.055663   6.497512   5.104890   4.208894   3.013385
    42  O    3.837286   4.885522   3.586152   4.811083   3.707049
    43  H    3.893771   4.253828   3.104995   5.099616   4.369764
    44  H    3.005611   4.121554   4.080939   2.956159   6.720964
    45  H    4.377953   4.182397   3.634876   4.559386   5.158035
    46  H    3.291579   2.676981   2.329411   3.927730   5.422190
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.449125   0.000000
    43  H    3.379568   0.960486   0.000000
    44  H    6.417196   6.328158   6.287930   0.000000
    45  H    6.197738   6.032863   6.050277   2.902481   0.000000
    46  H    5.839495   5.215771   5.049290   2.279236   1.627011
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.77D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.990267   -0.162087   -0.750943
      2          6           0       -3.958211   -0.519645    0.404089
      3          6           0       -4.985168    0.565099    0.707134
      4          1           0       -4.530266    1.481012    1.066948
      5          1           0       -5.654946    0.207053    1.481726
      6          1           0       -5.582948    0.803802   -0.167789
      7          6           0       -4.670379   -1.832012    0.085388
      8          1           0       -3.989273   -2.647491   -0.135723
      9          1           0       -5.330498   -1.709060   -0.769130
     10          1           0       -5.272172   -2.136777    0.934807
     11          6           0       -2.473750    1.254840   -0.647219
     12          8           0       -1.403971    1.541177   -0.162065
     13          7           0       -1.835567   -1.086429   -0.760384
     14          1           0       -2.046323   -1.895862   -0.198134
     15          1           0       -1.675392   -1.425160   -1.696502
     16         29           0       -0.092764   -0.347460   -0.014974
     17          1           0        4.373530   -0.531248    1.229309
     18          1           0        3.479038    1.608775    2.077802
     19          1           0        3.943012    2.416645    0.584502
     20          6           0        4.182324    1.592745    1.252871
     21          6           0        4.194327    0.261194    0.505542
     22          1           0        5.201208    1.088509   -1.216537
     23          6           0        5.334313    0.270847   -0.511540
     24          1           0        5.402687   -0.652559   -1.069851
     25          8           0        3.639406   -2.169460   -0.833401
     26          6           0        2.837116   -0.011709   -0.180569
     27          1           0        5.168037    1.779719    1.665614
     28          7           0        1.660744    0.448804    0.571106
     29          6           0        2.575432   -1.464248   -0.544272
     30          8           0        1.462432   -1.929262   -0.592720
     31          1           0        3.379119   -3.059265   -1.083306
     32          1           0        6.279219    0.426186   -0.000745
     33          8           0        0.788549    3.240903    0.517618
     34          8           0        0.377721    0.327187   -2.081203
     35         17           0       -0.593255   -1.088272    2.171627
     36          1           0        0.195581    1.197901   -2.425925
     37          1           0        1.045054    4.037908    0.063922
     38          1           0       -0.096070    3.030258    0.218363
     39          1           0        0.524226   -0.247489   -2.828669
     40          1           0       -3.338571   -0.658195    1.286853
     41          1           0       -3.527741   -0.231781   -1.690205
     42          8           0       -3.294151    2.143370   -1.140383
     43          1           0       -2.941672    3.029234   -1.024029
     44          1           0        2.821206    0.516127   -1.131715
     45          1           0        1.743026    0.188582    1.543101
     46          1           0        1.595870    1.462055    0.541213
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4698616      0.1576550      0.1436664
 Leave Link  202 at Fri Jun 11 17:38:18 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2614.6204333773 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3099
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     214
 GePol: Fraction of low-weight points (<1% of avg)   =       6.91%
 GePol: Cavity surface area                          =    409.422 Ang**2
 GePol: Cavity volume                                =    452.652 Ang**3
 Leave Link  301 at Fri Jun 11 17:38:18 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.42D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   670   671   671   671   671 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Fri Jun 11 17:38:19 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jun 11 17:38:19 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29577.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999972   -0.006947    0.002438   -0.001617 Ang=  -0.86 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.72807756160    
 Leave Link  401 at Fri Jun 11 17:38:27 2021, MaxMem=  4294967296 cpu:       113.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28811403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3074.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.19D-15 for   1996    699.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   3095.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.83D-09 for   2804   2793.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for     14.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.87D-15 for   2173    915.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    949.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.32D-16 for   3063     91.
 E= -3057.93895686399    
 DIIS: error= 3.08D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.93895686399     IErMin= 1 ErrMin= 3.08D-03
 ErrMax= 3.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-02 BMatP= 6.71D-02
 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 GapD=    0.454 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.57D-03 MaxDP=7.77D-01              OVMax= 2.33D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.94D-03    CP:  9.43D-01
 E= -3057.96146780233     Delta-E=       -0.022510938341 Rises=F Damp=F
 DIIS: error= 4.60D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96146780233     IErMin= 2 ErrMin= 4.60D-04
 ErrMax= 4.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-03 BMatP= 6.71D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.60D-03
 Coeff-Com: -0.861D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.857D-01 0.109D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.02D-04 MaxDP=1.73D-01 DE=-2.25D-02 OVMax= 5.97D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.03D-04    CP:  9.33D-01  1.08D+00
 E= -3057.96205155457     Delta-E=       -0.000583752239 Rises=F Damp=F
 DIIS: error= 9.60D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96205155457     IErMin= 2 ErrMin= 4.60D-04
 ErrMax= 9.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 1.88D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03
 Coeff-Com: -0.633D-01 0.588D+00 0.475D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.627D-01 0.582D+00 0.480D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=7.45D-02 DE=-5.84D-04 OVMax= 2.82D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.07D-05    CP:  9.37D-01  1.07D+00  9.17D-01
 E= -3057.96227141632     Delta-E=       -0.000219861749 Rises=F Damp=F
 DIIS: error= 3.44D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96227141632     IErMin= 4 ErrMin= 3.44D-04
 ErrMax= 3.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.81D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03
 Coeff-Com: -0.129D-01 0.637D-01 0.210D+00 0.739D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.128D-01 0.635D-01 0.210D+00 0.740D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.21D-05 MaxDP=8.57D-03 DE=-2.20D-04 OVMax= 1.96D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.32D-05    CP:  9.38D-01  1.07D+00  9.50D-01  1.16D+00
 E= -3057.96229557824     Delta-E=       -0.000024161920 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96229557824     IErMin= 5 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 1.45D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com:  0.256D-02-0.540D-01 0.488D-01 0.382D+00 0.621D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.255D-02-0.539D-01 0.487D-01 0.382D+00 0.621D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=3.60D-03 DE=-2.42D-05 OVMax= 1.52D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  9.38D-01  1.07D+00  9.73D-01  1.17D+00  1.05D+00
 E= -3057.96230964535     Delta-E=       -0.000014067116 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96230964535     IErMin= 6 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-06 BMatP= 3.55D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.169D-02-0.185D-01-0.569D-02 0.104D-01 0.171D+00 0.841D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.168D-02-0.185D-01-0.569D-02 0.104D-01 0.171D+00 0.841D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.50D-06 MaxDP=9.64D-04 DE=-1.41D-05 OVMax= 1.78D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.33D-06    CP:  9.38D-01  1.07D+00  9.81D-01  1.17D+00  1.17D+00
                    CP:  1.04D+00
 E= -3057.96232087189     Delta-E=       -0.000011226540 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96232087189     IErMin= 7 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-06 BMatP= 8.88D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com: -0.113D-02 0.315D-01-0.383D-01-0.267D+00-0.397D+00 0.317D+00
 Coeff-Com:  0.136D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.113D-02 0.315D-01-0.383D-01-0.267D+00-0.397D+00 0.317D+00
 Coeff:      0.135D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=1.25D-03 DE=-1.12D-05 OVMax= 3.67D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.28D-06    CP:  9.38D-01  1.07D+00  9.81D-01  1.17D+00  1.37D+00
                    CP:  1.29D+00  1.99D+00
 E= -3057.96234097718     Delta-E=       -0.000020105289 Rises=F Damp=F
 DIIS: error= 9.29D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96234097718     IErMin= 8 ErrMin= 9.29D-05
 ErrMax= 9.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 6.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-02 0.439D-01-0.125D-01-0.140D+00-0.465D+00-0.101D+01
 Coeff-Com:  0.659D+00 0.193D+01
 Coeff:     -0.299D-02 0.439D-01-0.125D-01-0.140D+00-0.465D+00-0.101D+01
 Coeff:      0.659D+00 0.193D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.47D-05 MaxDP=2.84D-03 DE=-2.01D-05 OVMax= 8.21D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  9.38D-01  1.07D+00  9.76D-01  1.15D+00  1.71D+00
                    CP:  1.80D+00  3.00D+00  2.99D+00
 E= -3057.96237144484     Delta-E=       -0.000030467663 Rises=F Damp=F
 DIIS: error= 4.81D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96237144484     IErMin= 9 ErrMin= 4.81D-05
 ErrMax= 4.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 4.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-03-0.678D-02 0.250D-01 0.134D+00 0.137D+00-0.606D+00
 Coeff-Com: -0.710D+00 0.610D+00 0.142D+01
 Coeff:     -0.303D-03-0.678D-02 0.250D-01 0.134D+00 0.137D+00-0.606D+00
 Coeff:     -0.710D+00 0.610D+00 0.142D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.18D-05 MaxDP=2.19D-03 DE=-3.05D-05 OVMax= 7.44D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.58D-05    CP:  9.38D-01  1.07D+00  9.80D-01  1.15D+00  1.89D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  2.30D+00
 E= -3057.96238343868     Delta-E=       -0.000011993840 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96238343868     IErMin=10 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 1.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.539D-03-0.117D-01 0.103D-01 0.662D-01 0.147D+00 0.345D-01
 Coeff-Com: -0.356D+00-0.244D+00 0.457D+00 0.896D+00
 Coeff:      0.539D-03-0.117D-01 0.103D-01 0.662D-01 0.147D+00 0.345D-01
 Coeff:     -0.356D+00-0.244D+00 0.457D+00 0.896D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.43D-06 MaxDP=2.13D-03 DE=-1.20D-05 OVMax= 1.68D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  9.37D-01  1.07D+00  9.82D-01  1.13D+00  1.91D+00
                    CP:  1.92D+00  3.00D+00  3.00D+00  2.64D+00  1.21D+00
 E= -3057.96238423649     Delta-E=       -0.000000797806 Rises=F Damp=F
 DIIS: error= 6.51D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96238423649     IErMin=11 ErrMin= 6.51D-06
 ErrMax= 6.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 2.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03-0.779D-03-0.101D-02-0.997D-02 0.518D-02 0.658D-01
 Coeff-Com:  0.653D-01-0.108D+00-0.153D+00 0.110D+00 0.103D+01
 Coeff:      0.118D-03-0.779D-03-0.101D-02-0.997D-02 0.518D-02 0.658D-01
 Coeff:      0.653D-01-0.108D+00-0.153D+00 0.110D+00 0.103D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=3.80D-04 DE=-7.98D-07 OVMax= 3.39D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  9.37D-01  1.07D+00  9.82D-01  1.13D+00  1.93D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  2.71D+00  1.25D+00
                    CP:  1.34D+00
 E= -3057.96238433731     Delta-E=       -0.000000100820 Rises=F Damp=F
 DIIS: error= 5.02D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96238433731     IErMin=12 ErrMin= 5.02D-06
 ErrMax= 5.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 6.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.639D-04 0.173D-02-0.129D-02-0.130D-01-0.219D-01-0.568D-02
 Coeff-Com:  0.853D-01 0.203D-01-0.121D+00-0.125D+00 0.352D+00 0.830D+00
 Coeff:     -0.639D-04 0.173D-02-0.129D-02-0.130D-01-0.219D-01-0.568D-02
 Coeff:      0.853D-01 0.203D-01-0.121D+00-0.125D+00 0.352D+00 0.830D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=3.48D-04 DE=-1.01D-07 OVMax= 1.39D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  9.37D-01  1.07D+00  9.82D-01  1.13D+00  1.94D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  2.75D+00  1.26D+00
                    CP:  1.47D+00  1.06D+00
 E= -3057.96238437694     Delta-E=       -0.000000039628 Rises=F Damp=F
 DIIS: error= 4.54D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96238437694     IErMin=13 ErrMin= 4.54D-06
 ErrMax= 4.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 2.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-04 0.977D-04 0.427D-03 0.317D-02-0.101D-02-0.196D-01
 Coeff-Com: -0.113D-01 0.261D-01 0.302D-01-0.217D-01-0.231D+00 0.439D-01
 Coeff-Com:  0.118D+01
 Coeff:     -0.230D-04 0.977D-04 0.427D-03 0.317D-02-0.101D-02-0.196D-01
 Coeff:     -0.113D-01 0.261D-01 0.302D-01-0.217D-01-0.231D+00 0.439D-01
 Coeff:      0.118D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.37D-07 MaxDP=2.13D-04 DE=-3.96D-08 OVMax= 1.19D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.31D-07    CP:  9.37D-01  1.07D+00  9.83D-01  1.13D+00  1.95D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  2.76D+00  1.26D+00
                    CP:  1.50D+00  1.20D+00  1.49D+00
 E= -3057.96238441457     Delta-E=       -0.000000037628 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96238441457     IErMin=14 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-04-0.122D-02 0.631D-03 0.868D-02 0.160D-01 0.142D-01
 Coeff-Com: -0.608D-01-0.222D-01 0.812D-01 0.949D-01-0.308D+00-0.790D+00
 Coeff-Com:  0.454D-01 0.192D+01
 Coeff:      0.466D-04-0.122D-02 0.631D-03 0.868D-02 0.160D-01 0.142D-01
 Coeff:     -0.608D-01-0.222D-01 0.812D-01 0.949D-01-0.308D+00-0.790D+00
 Coeff:      0.454D-01 0.192D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=2.49D-04 DE=-3.76D-08 OVMax= 2.29D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.06D-07    CP:  9.37D-01  1.08D+00  9.83D-01  1.12D+00  1.95D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  2.78D+00  1.26D+00
                    CP:  1.55D+00  1.49D+00  2.37D+00  2.61D+00
 E= -3057.96238447881     Delta-E=       -0.000000064241 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96238447881     IErMin=15 ErrMin= 2.86D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-09 BMatP= 1.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-04-0.531D-03-0.161D-03 0.859D-03 0.875D-02 0.245D-01
 Coeff-Com: -0.207D-01-0.316D-01 0.153D-01 0.607D-01 0.209D-01-0.499D+00
 Coeff-Com: -0.101D+01 0.106D+01 0.138D+01
 Coeff:      0.333D-04-0.531D-03-0.161D-03 0.859D-03 0.875D-02 0.245D-01
 Coeff:     -0.207D-01-0.316D-01 0.153D-01 0.607D-01 0.209D-01-0.499D+00
 Coeff:     -0.101D+01 0.106D+01 0.138D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=3.80D-04 DE=-6.42D-08 OVMax= 2.63D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.88D-07    CP:  9.37D-01  1.08D+00  9.84D-01  1.12D+00  1.97D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  2.80D+00  1.26D+00
                    CP:  1.57D+00  1.67D+00  3.00D+00  3.00D+00  2.19D+00
 E= -3057.96238452732     Delta-E=       -0.000000048518 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96238452732     IErMin=16 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 7.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-04 0.482D-03-0.577D-03-0.439D-02-0.509D-02 0.651D-02
 Coeff-Com:  0.220D-01-0.365D-02-0.378D-01-0.238D-01 0.195D+00 0.206D+00
 Coeff-Com: -0.569D+00-0.598D+00 0.771D+00 0.104D+01
 Coeff:     -0.141D-04 0.482D-03-0.577D-03-0.439D-02-0.509D-02 0.651D-02
 Coeff:      0.220D-01-0.365D-02-0.378D-01-0.238D-01 0.195D+00 0.206D+00
 Coeff:     -0.569D+00-0.598D+00 0.771D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.90D-07 MaxDP=2.56D-04 DE=-4.85D-08 OVMax= 1.74D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.68D-07    CP:  9.37D-01  1.08D+00  9.84D-01  1.12D+00  1.97D+00
                    CP:  1.92D+00  3.00D+00  3.00D+00  2.80D+00  1.26D+00
                    CP:  1.53D+00  1.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00
 E= -3057.96238454130     Delta-E=       -0.000000013971 Rises=F Damp=F
 DIIS: error= 7.46D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96238454130     IErMin=17 ErrMin= 7.46D-07
 ErrMax= 7.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-10 BMatP= 3.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-04 0.307D-03-0.381D-03-0.178D-02-0.499D-02 0.191D-03
 Coeff-Com:  0.127D-01 0.429D-02-0.207D-01-0.207D-01 0.882D-01 0.219D+00
 Coeff-Com:  0.156D-01-0.504D+00-0.565D-01 0.376D+00 0.893D+00
 Coeff:     -0.111D-04 0.307D-03-0.381D-03-0.178D-02-0.499D-02 0.191D-03
 Coeff:      0.127D-01 0.429D-02-0.207D-01-0.207D-01 0.882D-01 0.219D+00
 Coeff:      0.156D-01-0.504D+00-0.565D-01 0.376D+00 0.893D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.17D-07 MaxDP=1.03D-04 DE=-1.40D-08 OVMax= 4.62D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  9.37D-01  1.08D+00  9.84D-01  1.12D+00  1.97D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  2.80D+00  1.26D+00
                    CP:  1.50D+00  1.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  1.28D+00
 E= -3057.96238454262     Delta-E=       -0.000000001321 Rises=F Damp=F
 DIIS: error= 4.15D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96238454262     IErMin=18 ErrMin= 4.15D-07
 ErrMax= 4.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 9.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-05-0.473D-04-0.178D-04 0.603D-03-0.540D-04 0.108D-03
 Coeff-Com: -0.261D-02 0.607D-03 0.360D-02 0.149D-02-0.228D-01-0.272D-02
 Coeff-Com:  0.123D+00 0.405D-01-0.180D+00-0.181D+00 0.158D+00 0.106D+01
 Coeff:      0.188D-05-0.473D-04-0.178D-04 0.603D-03-0.540D-04 0.108D-03
 Coeff:     -0.261D-02 0.607D-03 0.360D-02 0.149D-02-0.228D-01-0.272D-02
 Coeff:      0.123D+00 0.405D-01-0.180D+00-0.181D+00 0.158D+00 0.106D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=4.45D-05 DE=-1.32D-09 OVMax= 1.55D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.92D-08    CP:  9.37D-01  1.08D+00  9.84D-01  1.12D+00  1.97D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  2.80D+00  1.26D+00
                    CP:  1.49D+00  1.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00  1.37D+00  1.39D+00
 E= -3057.96238454287     Delta-E=       -0.000000000251 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.96238454287     IErMin=19 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 1.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.624D-06-0.304D-04 0.577D-04 0.203D-03 0.662D-03-0.311D-03
 Coeff-Com: -0.159D-02-0.187D-03 0.319D-02 0.174D-02-0.181D-01-0.356D-01
 Coeff-Com:  0.161D-01 0.865D-01-0.111D-01-0.903D-01-0.134D+00 0.182D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.624D-06-0.304D-04 0.577D-04 0.203D-03 0.662D-03-0.311D-03
 Coeff:     -0.159D-02-0.187D-03 0.319D-02 0.174D-02-0.181D-01-0.356D-01
 Coeff:      0.161D-01 0.865D-01-0.111D-01-0.903D-01-0.134D+00 0.182D+00
 Coeff:      0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.48D-08 MaxDP=1.09D-05 DE=-2.51D-10 OVMax= 6.40D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.00D-08    CP:  9.37D-01  1.08D+00  9.84D-01  1.12D+00  1.97D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  2.80D+00  1.26D+00
                    CP:  1.49D+00  1.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00  1.45D+00  1.46D+00  1.10D+00
 E= -3057.96238454306     Delta-E=       -0.000000000187 Rises=F Damp=F
 DIIS: error= 2.67D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96238454306     IErMin=20 ErrMin= 2.67D-07
 ErrMax= 2.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 5.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-05 0.296D-04-0.651D-05-0.297D-03-0.208D-03-0.716D-04
 Coeff-Com:  0.162D-02 0.180D-04-0.236D-02-0.162D-02 0.101D-01 0.808D-02
 Coeff-Com: -0.381D-01-0.261D-01 0.549D-01 0.666D-01-0.349D-01-0.367D+00
 Coeff-Com: -0.625D-01 0.139D+01
 Coeff:     -0.105D-05 0.296D-04-0.651D-05-0.297D-03-0.208D-03-0.716D-04
 Coeff:      0.162D-02 0.180D-04-0.236D-02-0.162D-02 0.101D-01 0.808D-02
 Coeff:     -0.381D-01-0.261D-01 0.549D-01 0.666D-01-0.349D-01-0.367D+00
 Coeff:     -0.625D-01 0.139D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.06D-08 MaxDP=4.80D-06 DE=-1.87D-10 OVMax= 9.68D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.96238454343     Delta-E=       -0.000000000375 Rises=F Damp=F
 DIIS: error= 2.10D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96238454343     IErMin=20 ErrMin= 2.10D-07
 ErrMax= 2.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 3.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-04-0.333D-04-0.101D-03-0.477D-03 0.485D-04 0.116D-02
 Coeff-Com:  0.237D-03-0.246D-02-0.101D-02 0.153D-01 0.303D-01-0.147D-01
 Coeff-Com: -0.741D-01 0.104D-01 0.827D-01 0.111D+00-0.228D+00-0.865D+00
 Coeff-Com:  0.394D+00 0.154D+01
 Coeff:      0.159D-04-0.333D-04-0.101D-03-0.477D-03 0.485D-04 0.116D-02
 Coeff:      0.237D-03-0.246D-02-0.101D-02 0.153D-01 0.303D-01-0.147D-01
 Coeff:     -0.741D-01 0.104D-01 0.827D-01 0.111D+00-0.228D+00-0.865D+00
 Coeff:      0.394D+00 0.154D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.90D-08 MaxDP=6.76D-06 DE=-3.75D-10 OVMax= 1.48D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.90D-08    CP:  1.00D+00
 E= -3057.96238454358     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96238454358     IErMin=20 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-12 BMatP= 1.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04 0.763D-04-0.129D-03-0.302D-04-0.339D-03 0.234D-03
 Coeff-Com:  0.507D-03 0.188D-03-0.203D-02 0.491D-02 0.240D-01-0.668D-02
 Coeff-Com: -0.361D-01-0.234D-01 0.540D-01 0.196D+00-0.148D+00-0.855D+00
 Coeff-Com:  0.299D+00 0.149D+01
 Coeff:     -0.107D-04 0.763D-04-0.129D-03-0.302D-04-0.339D-03 0.234D-03
 Coeff:      0.507D-03 0.188D-03-0.203D-02 0.491D-02 0.240D-01-0.668D-02
 Coeff:     -0.361D-01-0.234D-01 0.540D-01 0.196D+00-0.148D+00-0.855D+00
 Coeff:      0.299D+00 0.149D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.62D-08 MaxDP=4.20D-06 DE=-1.49D-10 OVMax= 1.43D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00  1.72D+00
 E= -3057.96238454354     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 5.63D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.96238454358     IErMin=20 ErrMin= 5.63D-08
 ErrMax= 5.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 8.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-04 0.732D-04 0.635D-04-0.123D-03-0.430D-04 0.449D-03
 Coeff-Com: -0.149D-03-0.492D-02-0.872D-02 0.756D-02 0.223D-01-0.628D-02
 Coeff-Com: -0.293D-01-0.340D-01 0.991D-01 0.304D+00-0.218D+00-0.548D+00
 Coeff-Com:  0.103D+00 0.131D+01
 Coeff:     -0.211D-04 0.732D-04 0.635D-04-0.123D-03-0.430D-04 0.449D-03
 Coeff:     -0.149D-03-0.492D-02-0.872D-02 0.756D-02 0.223D-01-0.628D-02
 Coeff:     -0.293D-01-0.340D-01 0.991D-01 0.304D+00-0.218D+00-0.548D+00
 Coeff:      0.103D+00 0.131D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=5.36D-06 DE= 3.46D-11 OVMax= 7.16D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.00D+00  1.91D+00  1.60D+00
 E= -3057.96238454352     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 1.66D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.96238454358     IErMin=20 ErrMin= 1.66D-08
 ErrMax= 1.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-13 BMatP= 2.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-04-0.346D-04-0.228D-04 0.291D-04 0.900D-04-0.225D-04
 Coeff-Com: -0.111D-02-0.279D-02-0.109D-02 0.573D-02 0.319D-02-0.260D-02
 Coeff-Com: -0.113D-01-0.119D-01 0.741D-01 0.136D+00-0.160D+00-0.332D+00
 Coeff-Com:  0.288D+00 0.102D+01
 Coeff:      0.333D-04-0.346D-04-0.228D-04 0.291D-04 0.900D-04-0.225D-04
 Coeff:     -0.111D-02-0.279D-02-0.109D-02 0.573D-02 0.319D-02-0.260D-02
 Coeff:     -0.113D-01-0.119D-01 0.741D-01 0.136D+00-0.160D+00-0.332D+00
 Coeff:      0.288D+00 0.102D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.54D-09 MaxDP=1.95D-06 DE= 2.27D-11 OVMax= 2.23D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.36D-09    CP:  1.00D+00  1.95D+00  1.78D+00  1.28D+00
 E= -3057.96238454355     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 8.46D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3057.96238454358     IErMin=20 ErrMin= 8.46D-09
 ErrMax= 8.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-13 BMatP= 6.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-05 0.861D-04-0.470D-04-0.221D-03 0.464D-04 0.188D-02
 Coeff-Com:  0.182D-02-0.554D-02-0.520D-02 0.673D-02 0.106D-01 0.163D-02
 Coeff-Com: -0.525D-01-0.634D-01 0.156D+00 0.115D+00-0.181D+00-0.347D+00
 Coeff-Com:  0.325D+00 0.104D+01
 Coeff:     -0.136D-05 0.861D-04-0.470D-04-0.221D-03 0.464D-04 0.188D-02
 Coeff:      0.182D-02-0.554D-02-0.520D-02 0.673D-02 0.106D-01 0.163D-02
 Coeff:     -0.525D-01-0.634D-01 0.156D+00 0.115D+00-0.181D+00-0.347D+00
 Coeff:      0.325D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.19D-09 MaxDP=1.43D-06 DE=-3.18D-11 OVMax= 9.66D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.46D-09    CP:  1.00D+00  1.95D+00  1.86D+00  1.43D+00  1.56D+00
 E= -3057.96238454347     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 3.56D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3057.96238454358     IErMin=20 ErrMin= 3.56D-09
 ErrMax= 3.56D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-14 BMatP= 2.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-04 0.493D-05 0.814D-05 0.160D-04 0.349D-03 0.451D-03
 Coeff-Com: -0.116D-02-0.114D-02 0.123D-02 0.207D-02 0.407D-03-0.554D-02
 Coeff-Com: -0.143D-01-0.640D-02 0.382D-01 0.403D-01-0.106D+00-0.155D+00
 Coeff-Com:  0.154D+00 0.105D+01
 Coeff:     -0.194D-04 0.493D-05 0.814D-05 0.160D-04 0.349D-03 0.451D-03
 Coeff:     -0.116D-02-0.114D-02 0.123D-02 0.207D-02 0.407D-03-0.554D-02
 Coeff:     -0.143D-01-0.640D-02 0.382D-01 0.403D-01-0.106D+00-0.155D+00
 Coeff:      0.154D+00 0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.80D-09 MaxDP=6.13D-07 DE= 8.55D-11 OVMax= 2.80D-07

 Error on total polarization charges =  0.01668
 SCF Done:  E(UBHandHLYP) =  -3057.96238454     A.U. after   26 cycles
            NFock= 26  Conv=0.28D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053151586998D+03 PE=-1.246532850521D+04 EE= 3.739594100287D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Fri Jun 11 17:56:39 2021, MaxMem=  4294967296 cpu:     17427.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11577820D+03


 **** Warning!!: The largest beta MO coefficient is  0.11443640D+03

 Leave Link  801 at Fri Jun 11 17:56:39 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Fri Jun 11 17:56:41 2021, MaxMem=  4294967296 cpu:        28.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jun 11 17:56:41 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     245
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jun 11 18:18:34 2021, MaxMem=  4294967296 cpu:     20970.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.43D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.46D+01 5.41D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.03D-01 1.01D-01.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.29D-03 4.27D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-05 6.18D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.76D-07 4.30D-05.
    117 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.37D-09 2.68D-06.
     39 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.03D-11 2.30D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.85D-13 2.27D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 7.25D-15 4.04D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 1.14D-15 1.81D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   991 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.61 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jun 11 20:50:31 2021, MaxMem=  4294967296 cpu:    145839.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     245
 Leave Link  701 at Fri Jun 11 20:50:56 2021, MaxMem=  4294967296 cpu:       400.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jun 11 20:50:56 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jun 11 21:04:45 2021, MaxMem=  4294967296 cpu:     13262.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-5.99908557D-02 1.59911099D+00-5.49271354D+00
 Polarizability= 2.63049362D+02 5.87556019D+00 2.31784282D+02
                -3.22526951D-01-9.41646920D-01 2.17994742D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000078369    0.000219190    0.000340004
      2        6          -0.000072720   -0.000123460    0.000152166
      3        6           0.000057416    0.000009278   -0.000037930
      4        1          -0.000013498   -0.000015931    0.000004753
      5        1           0.000005701   -0.000017408    0.000005200
      6        1          -0.000041732    0.000006494    0.000030826
      7        6           0.000007689   -0.000006262   -0.000035132
      8        1          -0.000152422    0.000070094    0.000061399
      9        1           0.000062614    0.000010092   -0.000028489
     10        1           0.000017596   -0.000003324   -0.000011921
     11        6           0.000068224   -0.000015911   -0.000008484
     12        8           0.000044168    0.000188059   -0.000204507
     13        7           0.000133385   -0.000266169    0.000146709
     14        1           0.000219980    0.000214269   -0.000319368
     15        1           0.000042583   -0.000317465    0.000139119
     16       29          -0.000075548    0.000231359   -0.000036223
     17        1          -0.000000284    0.000042635   -0.000010059
     18        1          -0.000007453   -0.000012578    0.000005719
     19        1          -0.000018763    0.000031850    0.000011267
     20        6          -0.000015729   -0.000005086    0.000008293
     21        6          -0.000014804   -0.000063739   -0.000012934
     22        1          -0.000009624    0.000011109    0.000024492
     23        6          -0.000005133    0.000003200    0.000011635
     24        1           0.000005881    0.000042235    0.000006925
     25        8          -0.000006039   -0.000033061    0.000034125
     26        6          -0.000023228    0.000027520    0.000004982
     27        1          -0.000007346    0.000010964    0.000003233
     28        7          -0.000026793    0.000015781   -0.000148462
     29        6          -0.000038028    0.000046479    0.000049789
     30        8           0.000213944   -0.000187776   -0.000155184
     31        1           0.000000899    0.000008860   -0.000010879
     32        1           0.000003518    0.000024295    0.000008908
     33        8           0.000178368    0.000010691   -0.000060485
     34        8          -0.000167424    0.000065207   -0.000108576
     35       17          -0.000178015   -0.000009783    0.000139339
     36        1           0.000064311   -0.000011338   -0.000008817
     37        1          -0.000019045    0.000011785   -0.000007505
     38        1          -0.000119838   -0.000061809   -0.000020114
     39        1          -0.000326026   -0.000217643   -0.000165984
     40        1           0.000065599   -0.000020088    0.000057453
     41        1           0.000101248    0.000127866    0.000010148
     42        8          -0.000039271    0.000026712   -0.000034126
     43        1          -0.000019250    0.000020657   -0.000042910
     44        1           0.000023746    0.000061680    0.000015715
     45        1           0.000066921   -0.000145536    0.000007356
     46        1          -0.000064147   -0.000003991    0.000188536
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000340004 RMS     0.000101795
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jun 11 21:04:45 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000805127 RMS     0.000135069
 Search for a local minimum.
 Step number   2 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13507D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.46D-04 DEPred=-6.61D-04 R= 8.27D-01
 TightC=F SS=  1.41D+00  RLast= 6.74D-01 DXNew= 5.0454D-01 2.0227D+00
 Trust test= 8.27D-01 RLast= 6.74D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
     Eigenvalues ---    0.00009   0.00035   0.00080   0.00089   0.00113
     Eigenvalues ---    0.00167   0.00184   0.00201   0.00220   0.00257
     Eigenvalues ---    0.00280   0.00328   0.00349   0.00430   0.00433
     Eigenvalues ---    0.00463   0.00715   0.00891   0.01009   0.01107
     Eigenvalues ---    0.01427   0.01583   0.01792   0.01930   0.01947
     Eigenvalues ---    0.02269   0.02454   0.02803   0.03088   0.03275
     Eigenvalues ---    0.03369   0.03593   0.03606   0.03926   0.03996
     Eigenvalues ---    0.04192   0.04385   0.04387   0.04506   0.04721
     Eigenvalues ---    0.04729   0.04740   0.04779   0.04841   0.04857
     Eigenvalues ---    0.04884   0.04948   0.04958   0.05061   0.05187
     Eigenvalues ---    0.05281   0.05315   0.05824   0.05853   0.06333
     Eigenvalues ---    0.06692   0.07166   0.07676   0.07884   0.08364
     Eigenvalues ---    0.09479   0.10363   0.10668   0.12320   0.12678
     Eigenvalues ---    0.12745   0.13087   0.13106   0.13372   0.13848
     Eigenvalues ---    0.14081   0.14414   0.14733   0.15051   0.15189
     Eigenvalues ---    0.15747   0.15866   0.15899   0.16406   0.16719
     Eigenvalues ---    0.17510   0.17883   0.19162   0.19493   0.19632
     Eigenvalues ---    0.20816   0.21049   0.24659   0.25384   0.25782
     Eigenvalues ---    0.25935   0.28842   0.29056   0.30691   0.31377
     Eigenvalues ---    0.32112   0.32257   0.33176   0.34342   0.34811
     Eigenvalues ---    0.34933   0.34984   0.35048   0.35130   0.35204
     Eigenvalues ---    0.35348   0.35457   0.35514   0.35536   0.35639
     Eigenvalues ---    0.36023   0.36193   0.36365   0.36393   0.36477
     Eigenvalues ---    0.37167   0.40647   0.45073   0.46946   0.47349
     Eigenvalues ---    0.47639   0.47725   0.49026   0.54672   0.55018
     Eigenvalues ---    0.55105   0.57210   0.57436   0.57985   0.65728
     Eigenvalues ---    0.86224   0.88664
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-3.91932198D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  5.46D-04 SmlDif=  1.00D-05
 RMS Error=  0.2970225799D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.79329   -0.79329
 Iteration  1 RMS(Cart)=  0.18166188 RMS(Int)=  0.06713491
 Iteration  2 RMS(Cart)=  0.12680442 RMS(Int)=  0.00925710
 Iteration  3 RMS(Cart)=  0.01141656 RMS(Int)=  0.00250429
 Iteration  4 RMS(Cart)=  0.00017422 RMS(Int)=  0.00250033
 Iteration  5 RMS(Cart)=  0.00000059 RMS(Int)=  0.00250033
 ITry= 1 IFail=0 DXMaxC= 1.60D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92686   0.00006  -0.00074  -0.00384  -0.00458   2.92228
    R2        2.85669  -0.00011  -0.00289   0.00059  -0.00231   2.85439
    R3        2.79515  -0.00021   0.00052  -0.00491  -0.00822   2.78694
    R4        2.04924   0.00005   0.00152  -0.00063   0.00090   2.05014
    R5        2.88030   0.00001   0.00101   0.00029   0.00129   2.88159
    R6        2.88520   0.00004  -0.00046   0.00000  -0.00047   2.88473
    R7        2.05487   0.00000  -0.00211  -0.00387  -0.00598   2.04889
    R8        2.04867   0.00002   0.00025   0.00099   0.00124   2.04991
    R9        2.04998   0.00000   0.00000  -0.00028  -0.00028   2.04970
   R10        2.05260  -0.00005   0.00061  -0.00019   0.00042   2.05303
   R11        2.05085   0.00014  -0.00015   0.00151   0.00136   2.05221
   R12        2.05370   0.00006  -0.00002   0.00049   0.00048   2.05418
   R13        2.04976   0.00000   0.00001   0.00016   0.00017   2.04993
   R14        2.28476   0.00001  -0.00373   0.00456   0.00400   2.28876
   R15        2.46807  -0.00004   0.00019  -0.00140  -0.00121   2.46686
   R16        3.81364   0.00016  -0.02577   0.02622   0.00206   3.81570
   R17        1.90453   0.00004   0.00052  -0.00288  -0.00236   1.90217
   R18        1.90545  -0.00024   0.00033   0.00127   0.00160   1.90705
   R19        3.84459   0.00029   0.00470   0.01290   0.01488   3.85947
   R20        3.80409  -0.00020   0.00461   0.01086   0.01279   3.81687
   R21        4.20259   0.00040  -0.02284  -0.03069  -0.05353   4.14906
   R22        4.46412   0.00009  -0.02993   0.00759  -0.02234   4.44178
   R23        2.05617   0.00003  -0.00034   0.00039   0.00005   2.05622
   R24        2.04875   0.00000   0.00035  -0.00020   0.00014   2.04889
   R25        2.05520  -0.00004  -0.00025   0.00027   0.00001   2.05522
   R26        2.88558   0.00000  -0.00056   0.00031  -0.00026   2.88532
   R27        2.05011   0.00001   0.00004   0.00004   0.00009   2.05020
   R28        2.88709  -0.00004   0.00004  -0.00027  -0.00023   2.88686
   R29        2.91976   0.00009  -0.00032  -0.00664  -0.00696   2.91280
   R30        2.05564  -0.00003   0.00009  -0.00011  -0.00002   2.05562
   R31        2.04323   0.00003   0.00063   0.00017   0.00080   2.04404
   R32        2.05093   0.00000   0.00006   0.00006   0.00012   2.05105
   R33        2.47327  -0.00001   0.00137  -0.00201  -0.00064   2.47264
   R34        1.81449   0.00001  -0.00025   0.00070   0.00045   1.81494
   R35        2.77792  -0.00011  -0.00050   0.00311   0.00261   2.78053
   R36        2.87253  -0.00011   0.00080   0.00443   0.00522   2.87775
   R37        2.05585  -0.00004  -0.00023   0.00162   0.00139   2.05724
   R38        1.90784  -0.00003  -0.00016   0.00017   0.00002   1.90785
   R39        1.91952  -0.00004   0.00025  -0.00043   0.00118   1.92070
   R40        2.28130   0.00013  -0.00035  -0.00001  -0.00036   2.28093
   R41        1.79956   0.00000  -0.00004   0.00012   0.00008   1.79964
   R42        1.80909   0.00005   0.00019  -0.00058   0.00278   1.81187
   R43        3.69180   0.00003  -0.01160   0.03321   0.02421   3.71602
   R44        1.80283   0.00003   0.00019  -0.00035  -0.00015   1.80268
   R45        1.80310   0.00004   0.00007  -0.00005   0.00002   1.80312
   R46        1.81506  -0.00002   0.00020   0.00006   0.00026   1.81532
    A1        1.95924   0.00001  -0.00844  -0.00554  -0.00964   1.94960
    A2        1.92663   0.00019  -0.00113   0.01501   0.01695   1.94358
    A3        1.89794  -0.00005   0.00327  -0.00501  -0.00460   1.89334
    A4        1.89594  -0.00014  -0.00197  -0.02483  -0.03762   1.85832
    A5        1.86400   0.00009   0.00724   0.01061   0.02077   1.88476
    A6        1.91902  -0.00010   0.00148   0.01002   0.01465   1.93368
    A7        1.98783  -0.00005  -0.00853  -0.01622  -0.02471   1.96312
    A8        1.91164  -0.00011   0.00100   0.00817   0.00903   1.92067
    A9        1.85324   0.00010   0.00260   0.00670   0.00934   1.86258
   A10        1.91661   0.00014  -0.00037   0.00010  -0.00029   1.91632
   A11        1.88937  -0.00004   0.00391   0.00523   0.00920   1.89857
   A12        1.90259  -0.00005   0.00194  -0.00357  -0.00170   1.90089
   A13        1.96550  -0.00001  -0.00062  -0.00055  -0.00117   1.96434
   A14        1.89977   0.00003   0.00200   0.00202   0.00402   1.90379
   A15        1.94664  -0.00002   0.00072   0.00004   0.00075   1.94739
   A16        1.87647  -0.00001  -0.00095  -0.00059  -0.00154   1.87493
   A17        1.88873   0.00001  -0.00064  -0.00118  -0.00182   1.88692
   A18        1.88378   0.00000  -0.00058   0.00026  -0.00033   1.88344
   A19        1.97760  -0.00013   0.00198   0.00318   0.00514   1.98273
   A20        1.92859   0.00007   0.00215   0.00529   0.00742   1.93601
   A21        1.91435   0.00002   0.00009  -0.00418  -0.00409   1.91026
   A22        1.88181   0.00006  -0.00098   0.00138   0.00034   1.88215
   A23        1.87195   0.00002  -0.00314  -0.00565  -0.00879   1.86316
   A24        1.88655  -0.00003  -0.00034  -0.00038  -0.00072   1.88583
   A25        2.15536  -0.00020  -0.00043  -0.01250  -0.02257   2.13279
   A26        1.97919   0.00008   0.00181   0.00701   0.01360   1.99279
   A27        2.14862   0.00011  -0.00130   0.00549   0.00898   2.15760
   A28        2.53893   0.00014   0.01111   0.02148   0.04248   2.58141
   A29        1.91250  -0.00022  -0.00288   0.00038   0.00302   1.91552
   A30        1.91757  -0.00014  -0.01198  -0.00131  -0.01102   1.90655
   A31        2.02575   0.00038   0.00146  -0.01583  -0.03693   1.98881
   A32        1.85599   0.00002  -0.00066   0.00112  -0.00060   1.85539
   A33        1.84051   0.00008   0.03640   0.05490   0.09877   1.93929
   A34        1.90297  -0.00014  -0.01978  -0.03597  -0.05068   1.85229
   A35        1.52178   0.00081  -0.01829   0.01498  -0.00177   1.52001
   A36        1.61455  -0.00010   0.01605   0.03166   0.04887   1.66342
   A37        1.53701  -0.00042  -0.00190  -0.01519  -0.01642   1.52059
   A38        1.60991  -0.00029   0.00420  -0.03089  -0.02638   1.58353
   A39        1.88986   0.00000  -0.00057   0.00030  -0.00027   1.88958
   A40        1.97185   0.00003  -0.00189   0.00017  -0.00172   1.97014
   A41        1.87273  -0.00001   0.00051  -0.00041   0.00010   1.87283
   A42        1.94074  -0.00001   0.00111  -0.00067   0.00045   1.94119
   A43        1.87882   0.00001   0.00050  -0.00065  -0.00015   1.87867
   A44        1.90641  -0.00002   0.00042   0.00121   0.00163   1.90803
   A45        1.88686   0.00000  -0.00118   0.00207   0.00088   1.88775
   A46        1.90132  -0.00003   0.00007  -0.00081  -0.00074   1.90058
   A47        1.88748  -0.00005   0.00276  -0.00365  -0.00090   1.88658
   A48        1.90305  -0.00002   0.00258  -0.00057   0.00202   1.90506
   A49        1.94384   0.00007   0.00115   0.00004   0.00120   1.94504
   A50        1.94007   0.00002  -0.00532   0.00287  -0.00245   1.93762
   A51        1.92293   0.00001  -0.00026   0.00163   0.00137   1.92430
   A52        1.96660  -0.00003  -0.00153   0.00055  -0.00097   1.96563
   A53        1.91476  -0.00002   0.00198  -0.00078   0.00120   1.91597
   A54        1.89129   0.00002  -0.00057   0.00055  -0.00001   1.89127
   A55        1.87965   0.00001   0.00044  -0.00049  -0.00005   1.87960
   A56        1.88621   0.00001  -0.00002  -0.00156  -0.00157   1.88463
   A57        1.91394   0.00001   0.00017  -0.00049  -0.00032   1.91363
   A58        2.00484   0.00010   0.00477  -0.00443   0.00034   2.00518
   A59        2.01114   0.00020  -0.00005   0.00807   0.00801   2.01915
   A60        1.89166   0.00001  -0.00281   0.00453   0.00174   1.89340
   A61        1.85869  -0.00035  -0.00043  -0.00232  -0.00277   1.85592
   A62        1.85809   0.00011  -0.00278  -0.00128  -0.00406   1.85403
   A63        1.82546  -0.00008   0.00073  -0.00537  -0.00466   1.82080
   A64        2.00897  -0.00022   0.00023   0.00739   0.00870   2.01767
   A65        1.82280  -0.00004   0.00693  -0.00391   0.00407   1.82687
   A66        1.90750   0.00000  -0.00550  -0.00214  -0.01173   1.89577
   A67        1.92446   0.00005   0.00134  -0.00488  -0.00551   1.91894
   A68        1.92683   0.00016  -0.00406   0.00315   0.00163   1.92846
   A69        1.86570   0.00006   0.00185  -0.00053   0.00255   1.86825
   A70        2.01284   0.00011  -0.00174   0.01122   0.00946   2.02230
   A71        2.13303   0.00018   0.00131  -0.00099   0.00030   2.13333
   A72        2.13696  -0.00029   0.00044  -0.00994  -0.00953   2.12744
   A73        1.85889  -0.00001  -0.00018  -0.00060  -0.00216   1.85673
   A74        2.28698  -0.00011   0.00882  -0.03561  -0.02872   2.25826
   A75        1.75716   0.00017  -0.00715   0.01097   0.00900   1.76616
   A76        2.17998  -0.00019  -0.00413   0.00115  -0.00490   2.17508
   A77        2.18659   0.00042  -0.01237  -0.01468  -0.02896   2.15763
   A78        1.87124  -0.00017   0.00245   0.00318   0.00356   1.87481
   A79        2.53247   0.00019  -0.00433  -0.00116  -0.00251   2.52996
   A80        1.92965  -0.00001  -0.00077   0.00089   0.00012   1.92977
   A81        2.77915  -0.00031   0.03205  -0.02287   0.00459   2.78374
   A82        3.22446  -0.00038   0.02025   0.00077   0.02249   3.24695
   A83        3.14693  -0.00071   0.00230  -0.04607  -0.04280   3.10412
   A84        3.14881   0.00011   0.02927   0.00377   0.04118   3.18999
   A85        3.15101   0.00003   0.00752   0.06641   0.07455   3.22555
    D1        0.77604   0.00007   0.01843   0.03520   0.05791   0.83395
    D2        2.92980   0.00014   0.01255   0.02995   0.04676   2.97655
    D3       -1.30143   0.00008   0.01677   0.03363   0.05472  -1.24671
    D4        2.89407   0.00003   0.00923   0.01023   0.01519   2.90925
    D5       -1.23536   0.00010   0.00334   0.00498   0.00404  -1.23133
    D6        0.81659   0.00004   0.00756   0.00866   0.01200   0.82859
    D7       -1.28251  -0.00001   0.01242   0.02863   0.04102  -1.24149
    D8        0.87125   0.00006   0.00654   0.02338   0.02986   0.90111
    D9        2.92320   0.00000   0.01075   0.02707   0.03783   2.96103
   D10        1.69992  -0.00002  -0.03139  -0.09799  -0.12752   1.57240
   D11       -1.44765   0.00000  -0.02320  -0.09800  -0.12092  -1.56858
   D12       -0.43560  -0.00016  -0.02291  -0.09600  -0.11726  -0.55285
   D13        2.70001  -0.00014  -0.01473  -0.09600  -0.11066   2.58935
   D14       -2.50469  -0.00002  -0.02757  -0.10055  -0.12557  -2.63025
   D15        0.63092   0.00000  -0.01938  -0.10055  -0.11897   0.51195
   D16        0.27958   0.00019   0.14070   0.32836   0.46748   0.74706
   D17        2.31271   0.00001   0.13113   0.32918   0.46215   2.77486
   D18       -1.80194   0.00000   0.09478   0.26720   0.36159  -1.44035
   D19        2.43476   0.00023   0.12803   0.31458   0.44137   2.87613
   D20       -1.81529   0.00004   0.11846   0.31541   0.43604  -1.37925
   D21        0.35324   0.00003   0.08212   0.25343   0.33548   0.68872
   D22       -1.81438   0.00020   0.13642   0.31867   0.45248  -1.36190
   D23        0.21875   0.00001   0.12685   0.31949   0.44716   0.66590
   D24        2.38729   0.00000   0.09050   0.25751   0.34660   2.73388
   D25       -1.12288  -0.00004   0.00149  -0.00198  -0.00044  -1.12332
   D26        3.08122  -0.00004   0.00172  -0.00224  -0.00046   3.08076
   D27        1.00467  -0.00005   0.00073  -0.00388  -0.00309   1.00158
   D28        3.00925   0.00003   0.00667  -0.00106   0.00557   3.01482
   D29        0.93017   0.00002   0.00691  -0.00133   0.00554   0.93571
   D30       -1.14638   0.00001   0.00592  -0.00296   0.00291  -1.14347
   D31        0.93391   0.00003   0.00223   0.00009   0.00231   0.93622
   D32       -1.14517   0.00002   0.00247  -0.00018   0.00228  -1.14289
   D33        3.06146   0.00001   0.00147  -0.00181  -0.00035   3.06111
   D34        0.95075   0.00006   0.01725   0.04103   0.05832   1.00907
   D35       -1.16318   0.00003   0.01558   0.03317   0.04875  -1.11443
   D36        3.04186   0.00002   0.01463   0.03299   0.04764   3.08950
   D37       -3.13724   0.00002   0.00684   0.02619   0.03302  -3.10422
   D38        1.03201  -0.00001   0.00517   0.01834   0.02346   1.05547
   D39       -1.04614  -0.00002   0.00421   0.01816   0.02235  -1.02378
   D40       -1.07005   0.00003   0.01252   0.03047   0.04301  -1.02704
   D41        3.09920   0.00000   0.01085   0.02261   0.03345   3.13265
   D42        1.02106  -0.00001   0.00989   0.02244   0.03234   1.05339
   D43        3.06585   0.00017   0.06893   0.01813   0.08580  -3.13153
   D44       -0.06918   0.00014   0.05994   0.01813   0.07857   0.00939
   D45        3.10468   0.00003  -0.00683   0.00345  -0.00263   3.10205
   D46       -0.04287   0.00005   0.00132   0.00338   0.00395  -0.03892
   D47       -2.96894  -0.00008  -0.08984  -0.18288  -0.27037   3.04387
   D48       -1.57418  -0.00002  -0.07206  -0.24071  -0.31170  -1.88588
   D49        1.57687   0.00000  -0.06444  -0.17459  -0.23912   1.33775
   D50        2.58871  -0.00004  -0.09537  -0.27210  -0.36615   2.22256
   D51       -0.54343  -0.00002  -0.08776  -0.20598  -0.29357  -0.83699
   D52        0.60187  -0.00004  -0.10433  -0.28445  -0.38903   0.21284
   D53       -2.53026  -0.00002  -0.09672  -0.21833  -0.31644  -2.84671
   D54       -2.47609  -0.00026  -0.03285  -0.34570  -0.37619  -2.85228
   D55        1.67826  -0.00013  -0.05047  -0.34652  -0.39693   1.28133
   D56       -0.32578  -0.00009  -0.05115  -0.33917  -0.38649  -0.71227
   D57        1.66133  -0.00016  -0.05989  -0.37989  -0.43940   1.22194
   D58       -0.46750  -0.00002  -0.07751  -0.38071  -0.46014  -0.92764
   D59       -2.47154   0.00002  -0.07819  -0.37335  -0.44970  -2.92124
   D60       -0.32872  -0.00018  -0.07392  -0.38649  -0.45959  -0.78831
   D61       -2.45756  -0.00004  -0.09154  -0.38731  -0.48033  -2.93789
   D62        1.82159   0.00000  -0.09222  -0.37996  -0.46989   1.35170
   D63       -0.93829  -0.00010   0.02757  -0.10764  -0.08055  -1.01884
   D64       -3.05077   0.00000   0.02095  -0.10311  -0.08165  -3.13242
   D65        1.24124  -0.00005   0.01776  -0.09961  -0.08144   1.15980
   D66        2.19389  -0.00013   0.02005  -0.17405  -0.15510   2.03879
   D67        0.08141  -0.00003   0.01343  -0.16951  -0.15620  -0.07479
   D68       -1.90977  -0.00008   0.01024  -0.16602  -0.15598  -2.06575
   D69        1.64852  -0.00008  -0.10806  -0.27200  -0.38461   1.26392
   D70       -1.13260  -0.00028  -0.04700  -0.23272  -0.28493  -1.41753
   D71       -1.48507   0.00004  -0.07816  -0.26274  -0.33569  -1.82075
   D72        2.01700  -0.00017  -0.01711  -0.22345  -0.23601   1.78099
   D73       -0.94877   0.00000   0.00092   0.00081   0.00173  -0.94704
   D74       -3.01344   0.00003   0.00006   0.00093   0.00099  -3.01245
   D75        1.12249  -0.00003   0.00422  -0.00233   0.00189   1.12438
   D76       -3.07802  -0.00002   0.00220   0.00079   0.00299  -3.07503
   D77        1.14050   0.00002   0.00135   0.00090   0.00225   1.14274
   D78       -1.00676  -0.00004   0.00551  -0.00236   0.00315  -1.00361
   D79        1.13411  -0.00001   0.00064   0.00123   0.00187   1.13598
   D80       -0.93056   0.00003  -0.00022   0.00134   0.00113  -0.92944
   D81       -3.07782  -0.00003   0.00395  -0.00192   0.00203  -3.07579
   D82       -3.09222  -0.00001   0.00266   0.00823   0.01090  -3.08133
   D83        1.07649  -0.00002   0.00461   0.00599   0.01060   1.08709
   D84       -1.02577   0.00000   0.00426   0.00815   0.01241  -1.01336
   D85       -1.03665  -0.00003   0.00275   0.00993   0.01269  -1.02396
   D86        3.13207  -0.00005   0.00470   0.00769   0.01239  -3.13873
   D87        1.02981  -0.00002   0.00435   0.00984   0.01420   1.04401
   D88        1.11286   0.00006   0.00246   0.01151   0.01396   1.12681
   D89       -1.00161   0.00004   0.00441   0.00926   0.01366  -0.98795
   D90       -3.10387   0.00007   0.00406   0.01142   0.01547  -3.08840
   D91        1.44152  -0.00014   0.01993  -0.04702  -0.02707   1.41445
   D92       -0.72895   0.00008   0.01637  -0.04693  -0.03056  -0.75951
   D93       -2.76659   0.00006   0.01744  -0.04822  -0.03079  -2.79738
   D94       -0.62937  -0.00015   0.01899  -0.04729  -0.02830  -0.65767
   D95       -2.79984   0.00007   0.01543  -0.04721  -0.03178  -2.83162
   D96        1.44570   0.00005   0.01650  -0.04850  -0.03201   1.41369
   D97       -2.75529  -0.00019   0.01860  -0.04860  -0.03000  -2.78529
   D98        1.35742   0.00003   0.01504  -0.04852  -0.03349   1.32394
   D99       -0.68022   0.00001   0.01610  -0.04981  -0.03372  -0.71393
   D100      -3.10269   0.00005   0.00127  -0.02036  -0.01912  -3.12181
   D101       0.01133  -0.00004   0.00166  -0.00883  -0.00714   0.00418
   D102      -2.84582   0.00023  -0.03494   0.02361  -0.01240  -2.85822
   D103      -0.78969   0.00007  -0.02492   0.01994  -0.00537  -0.79506
   D104       1.26796   0.00027  -0.02432   0.01822  -0.00464   1.26332
   D105      -0.59701   0.00029  -0.03179   0.02911  -0.00376  -0.60077
   D106       1.45912   0.00013  -0.02177   0.02544   0.00327   1.46239
   D107      -2.76642   0.00033  -0.02116   0.02372   0.00401  -2.76241
   D108       1.34362   0.00009  -0.03236   0.02150  -0.01193   1.33169
   D109      -2.88344  -0.00007  -0.02234   0.01783  -0.00490  -2.88834
   D110      -0.82579   0.00012  -0.02173   0.01611  -0.00416  -0.82995
   D111      -0.53555   0.00000   0.02982   0.18818   0.21800  -0.31755
   D112       2.63369   0.00009   0.02942   0.17647   0.20590   2.83959
   D113      -2.78069   0.00001   0.02384   0.18997   0.21381  -2.56688
   D114       0.38855   0.00010   0.02344   0.17825   0.20171   0.59026
   D115       1.53925   0.00007   0.02682   0.19463   0.22143   1.76067
   D116      -1.57470   0.00016   0.02641   0.18292   0.20933  -1.36538
   D117       0.36815  -0.00001  -0.02311   0.07672   0.05428   0.42242
   D118       2.59472  -0.00017  -0.02993   0.08697   0.05803   2.65275
   D119      -1.59506   0.00001  -0.02949   0.08254   0.05384  -1.54123
   D120       2.59723   0.00007  -0.00307  -0.01624  -0.01795   2.57928
   D121       0.17433   0.00009  -0.00892   0.02013   0.01226   0.18659
   D122      -2.52258   0.00002   0.01482   0.01090   0.02535  -2.49723
   D123      -0.37253   0.00012   0.01329  -0.00555   0.01002  -0.36251
         Item               Value     Threshold  Converged?
 Maximum Force            0.000805     0.000450     NO 
 RMS     Force            0.000135     0.000300     YES
 Maximum Displacement     1.599856     0.001800     NO 
 RMS     Displacement     0.301875     0.001200     NO 
 Predicted change in Energy=-7.836409D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jun 11 21:04:46 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.090769    0.086737   -0.870123
      2          6           0        3.708742    0.538620    0.473481
      3          6           0        4.705474   -0.474163    1.026683
      4          1           0        4.239442   -1.420079    1.281192
      5          1           0        5.149060   -0.076351    1.933021
      6          1           0        5.507502   -0.671850    0.321015
      7          6           0        4.388687    1.895153    0.306759
      8          1           0        3.722197    2.674624   -0.050416
      9          1           0        5.224047    1.828231   -0.385571
     10          1           0        4.772508    2.227083    1.265532
     11          6           0        2.610369   -1.344081   -0.810849
     12          8           0        1.484086   -1.633225   -0.472041
     13          7           0        1.917845    0.907351   -1.224846
     14          1           0        2.112119    1.877158   -1.037917
     15          1           0        1.751521    0.837971   -2.217790
     16         29           0        0.186770    0.315557   -0.316921
     17          1           0       -4.118367    0.561375    1.415857
     18          1           0       -3.238767   -1.665412    2.016567
     19          1           0       -3.892214   -2.347479    0.531542
     20          6           0       -4.023834   -1.565170    1.275508
     21          6           0       -4.053891   -0.183858    0.625639
     22          1           0       -5.281434   -0.849667   -1.022826
     23          6           0       -5.293377   -0.073751   -0.260532
     24          1           0       -5.368917    0.886424   -0.752815
     25          8           0       -3.518734    2.356117   -0.422532
     26          6           0       -2.770060    0.086255   -0.183490
     27          1           0       -4.967782   -1.745668    1.778922
     28          7           0       -1.535491   -0.439441    0.420233
     29          6           0       -2.495375    1.546339   -0.517767
     30          8           0       -1.403700    1.926599   -0.864959
     31          1           0       -3.251053    3.245025   -0.668709
     32          1           0       -6.187145   -0.214112    0.339055
     33          8           0       -0.761360   -3.267339    0.201792
     34          8           0       -0.459575   -0.422566   -2.281106
     35         17           0        0.712060    1.242847    1.778075
     36          1           0       -0.108111   -1.198142   -2.711164
     37          1           0       -1.079476   -4.013651   -0.296959
     38          1           0        0.121677   -3.081933   -0.122501
     39          1           0       -0.831666    0.136142   -2.959217
     40          1           0        2.888664    0.640464    1.175372
     41          1           0        3.853478    0.152513   -1.638840
     42          8           0        3.510746   -2.225012   -1.153433
     43          1           0        3.162634   -3.115827   -1.063625
     44          1           0       -2.864915   -0.398879   -1.153434
     45          1           0       -1.511609   -0.216823    1.404687
     46          1           0       -1.505023   -1.452440    0.343069
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546402   0.000000
     3  C    2.553380   1.524872   0.000000
     4  H    2.866723   2.184156   1.084766   0.000000
     5  H    3.481490   2.140785   1.084653   1.748682   0.000000
     6  H    2.799083   2.173481   1.086415   1.757773   1.755466
     7  C    2.517938   1.526533   2.496458   3.458693   2.666407
     8  H    2.787073   2.199355   3.470134   4.336740   3.679379
     9  H    2.796153   2.167307   2.750345   3.781411   3.001487
    10  H    3.459819   2.147056   2.712613   3.685945   2.427579
    11  C    1.510476   2.529918   2.919374   2.652600   3.947266
    12  O    2.387083   3.249617   3.737236   3.272803   4.651904
    13  N    1.474783   2.495513   3.840421   4.133638   4.623910
    14  H    2.047320   2.573949   4.064083   4.558019   4.676076
    15  H    2.043073   3.341148   4.579753   4.850919   5.441369
    16  Cu   2.965064   3.616460   4.779918   4.689408   5.462614
    17  H    7.577772   7.883668   8.892916   8.590533   9.303728
    18  H    7.173983   7.450286   8.093819   7.518283   8.537432
    19  H    7.526761   8.130650   8.813325   8.218629   9.426919
    20  C    7.612496   8.053689   8.800739   8.264551   9.316162
    21  C    7.304567   7.797666   8.773345   8.410550   9.295973
    22  H    8.425791   9.218977  10.201951   9.812285  10.868774
    23  C    8.407810   9.052730  10.089315   9.750085  10.670341
    24  H    8.498208   9.166714  10.320424  10.088493  10.898095
    25  O    7.002568   7.506167   8.817499   8.794977   9.305707
    26  C    5.900914   6.527720   7.593563   7.317612   8.198690
    27  H    8.678445   9.066654   9.785421   9.226414  10.254797
    28  N    4.831580   5.334925   6.270457   5.920536   6.863205
    29  C    5.784427   6.363107   7.636751   7.575859   8.190047
    30  O    4.856478   5.463970   6.831103   6.902990   7.401295
    31  H    7.087599   7.554335   8.945000   9.037302   9.400130
    32  H    9.361213   9.925384  10.917399  10.538296  11.448548
    33  O    5.218978   5.877155   6.194235   5.439255   6.936326
    34  O    3.854245   5.087877   6.133666   5.980448   7.023925
    35  Cl   3.742700   3.343352   4.411356   4.447526   4.631550
    36  H    3.908091   5.265612   6.137283   5.906723   7.103852
    37  H    5.876448   6.651600   6.909822   6.124383   7.698688
    38  H    4.406236   5.131338   5.397433   4.657048   6.207517
    39  H    4.444351   5.706199   6.849802   6.791099   7.729698
    40  H    2.128735   1.084228   2.136655   2.466097   2.489426
    41  H    1.084886   2.152191   2.867687   3.338952   3.806455
    42  O    2.366607   3.213054   3.040683   2.665767   4.102075
    43  H    3.209209   4.001988   3.705149   3.087595   4.707885
    44  H    5.982162   6.836572   7.878411   7.579059   8.593836
    45  H    5.142839   5.356296   6.233878   5.876875   6.683067
    46  H    4.996219   5.582533   6.324130   5.820653   6.978423
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.800260   0.000000
     8  H    3.811058   1.085982   0.000000
     9  H    2.613430   1.087026   1.756207   0.000000
    10  H    3.136261   1.084777   1.742173   1.757586   0.000000
    11  C    3.182199   3.860582   4.238443   4.132280   4.662553
    12  O    4.212013   4.636020   4.872829   5.096711   5.360489
    13  N    4.215353   3.070281   2.785359   3.533182   4.011579
    14  H    4.457888   2.644095   2.050234   3.179945   3.536381
    15  H    4.778335   3.800740   3.457509   4.049208   4.815550
    16  Cu   5.449049   4.532131   4.258575   5.259949   5.214123
    17  H    9.766109   8.682109   8.251679   9.598477   9.046813
    18  H    8.964335   8.589478   8.459512   9.465466   8.938462
    19  H    9.550221   9.307189   9.139991  10.068956   9.825617
    20  C    9.620574   9.147831   8.929441   9.989878   9.578982
    21  C    9.578683   8.700637   8.312371   9.547313   9.172100
    22  H   10.873761  10.139677   9.717590  10.860127  10.760330
    23  C   10.833048   9.896503   9.427528  10.688751  10.437660
    24  H   11.039829   9.866664   9.291898  10.641088  10.426868
    25  O    9.549575   7.954348   7.257478   8.758782   8.462322
    26  C    8.327502   7.400008   6.990477   8.184197   7.973277
    27  H   10.630624  10.147234   9.919738  11.015043  10.531836
    28  N    7.047526   6.368602   6.128800   7.175167   6.900415
    29  C    8.346853   6.942032   6.336374   7.725698   7.514365
    30  O    7.478181   5.909793   5.243838   6.645790   6.540246
    31  H    9.645401   7.819164   7.023807   8.597372   8.315950
    32  H   11.703616  10.784167  10.329159  11.615144  11.266400
    33  O    6.785972   7.292827   7.448007   7.882572   7.870445
    34  O    6.514537   5.964437   5.661782   6.400212   6.853756
    35  Cl   5.365198   4.013460   3.801879   5.038062   4.209353
    36  H    6.403609   6.236788   6.062108   6.557380   7.167057
    37  H    7.412005   8.073366   8.237103   8.594757   8.696772
    38  H    5.917121   6.569857   6.790205   7.086120   7.193226
    39  H    7.183163   6.404124   5.970148   6.794004   7.323066
    40  H    3.051296   2.139813   2.516970   3.049811   2.464620
    41  H    2.693771   2.666195   2.983516   2.501435   3.685624
    42  O    2.928028   4.458554   5.026708   4.466968   5.221550
    43  H    3.659052   5.337703   5.904999   5.399342   6.046763
    44  H    8.505639   7.746579   7.352082   8.425019   8.430735
    45  H    7.116834   6.362341   6.153902   7.263356   6.744047
    46  H    7.055871   6.778165   6.671680   7.521576   7.334658
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.211159   0.000000
    13  N    2.391637   2.685030   0.000000
    14  H    3.267445   3.610738   1.006584   0.000000
    15  H    2.734676   3.037428   1.009166   1.613085   0.000000
    16  Cu   2.978623   2.346240   2.042344   2.581744   2.516876
    17  H    7.339269   6.306180   6.597641   6.824313   6.909087
    18  H    6.504608   5.338497   6.611847   7.107156   7.007117
    19  H    6.715088   5.515609   6.887351   7.507515   7.039720
    20  C    6.958046   5.778905   6.904250   7.406178   7.164701
    21  C    6.915343   5.828787   6.346390   6.710804   6.544619
    22  H    7.910115   6.832978   7.413335   7.880382   7.330656
    23  C    8.024076   6.957781   7.341266   7.697516   7.368357
    24  H    8.285380   7.306922   7.302065   7.551737   7.269741
    25  O    7.169948   6.398868   5.683223   5.684594   5.770902
    26  C    5.602540   4.597569   4.871866   5.270015   5.014794
    27  H    8.018514   6.834185   7.966994   8.437088   8.233951
    28  N    4.418381   3.367361   4.055326   4.560471   4.404021
    29  C    5.874439   5.093901   4.514950   4.648548   4.629037
    30  O    5.178129   4.600657   3.493000   3.520418   3.601484
    31  H    7.445560   6.801290   5.700133   5.547161   5.763620
    32  H    8.944012   7.843440   8.330326   8.668751   8.406352
    33  O    4.011598   2.857693   5.161538   6.021596   5.387256
    34  O    3.526387   2.918258   2.921727   3.667133   2.545959
    35  Cl   4.122899   3.732403   3.253307   3.208166   4.148656
    36  H    3.320034   2.781737   3.278222   4.145679   2.801322
    37  H    4.583191   3.502704   5.836194   6.740692   5.936529
    38  H    3.112481   2.019181   4.511736   5.421479   4.734161
    39  H    4.319045   3.831372   3.341050   3.922805   2.777613
    40  H    2.821514   3.139502   2.602838   2.651619   3.584084
    41  H    2.114399   3.188149   2.118454   2.523458   2.285446
    42  O    1.305405   2.218525   3.514844   4.335586   3.689118
    43  H    1.872959   2.316377   4.214433   5.102366   4.353832
    44  H    5.566822   4.571840   4.958440   5.473989   4.896339
    45  H    4.813524   3.808214   4.465352   4.845872   4.988281
    46  H    4.275479   3.103524   4.443309   5.106571   4.733821
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.647273   0.000000
    18  H    4.593877   2.468426   0.000000
    19  H    4.944670   3.048703   1.759974   0.000000
    20  C    4.878744   2.133267   1.084226   1.087573   0.000000
    21  C    4.372761   1.088106   2.189545   2.171693   1.526845
    22  H    5.635361   3.048104   3.751777   2.566989   2.715850
    23  C    5.494247   2.143435   3.455428   2.785764   2.489074
    24  H    5.601923   2.524415   4.326532   3.779994   3.454512
    25  O    4.231524   2.638244   4.711717   4.813892   4.302901
    26  C    2.968708   2.145129   2.851012   2.773726   2.535315
    27  H    5.933854   2.485110   1.747114   1.753563   1.084917
    28  N    2.019803   2.943492   2.636747   3.034327   2.861924
    29  C    2.957881   2.709827   4.158224   4.267789   3.903013
    30  O    2.329248   3.799391   4.957137   5.139130   4.862011
    31  H    4.530360   3.507082   5.596718   5.755675   5.245488
    32  H    6.429436   2.457789   3.689613   3.139270   2.717024
    33  O    3.742347   5.234740   3.463687   3.279805   3.833272
    34  O    2.195589   5.293622   5.266742   4.837281   5.163234
    35  Cl   2.350491   4.891690   4.911607   5.970228   5.528673
    36  H    2.847918   6.017504   5.689533   5.114250   5.600102
    37  H    4.510634   5.753213   3.940707   3.372542   4.139680
    38  H    3.403671   5.798121   4.227851   4.132616   4.630362
    39  H    2.837450   5.488578   5.813618   5.265047   5.569317
    40  H    3.103665   7.011603   6.600765   7.437919   7.256547
    41  H    3.901128   8.546850   8.183324   8.423554   8.572975
    42  O    4.266504   8.518718   7.477832   7.593283   7.943867
    43  H    4.603013   8.525410   7.250464   7.273637   7.715011
    44  H    3.243910   3.015707   3.434061   2.773361   2.933102
    45  H    2.476258   2.720459   2.335783   3.312002   2.854120
    46  H    2.534475   3.469278   2.419054   2.556423   2.688225
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160462   0.000000
    23  C    1.527661   1.087787   0.000000
    24  H    2.185161   1.759139   1.081658   0.000000
    25  O    2.799380   3.707359   3.013280   2.385845   0.000000
    26  C    1.541386   2.808457   2.529558   2.778211   2.402067
    27  H    2.145812   2.958207   2.657196   3.674032   4.875529
    28  N    2.539656   4.035194   3.836519   4.222453   3.529681
    29  C    2.594211   3.709185   3.243405   2.957698   1.308463
    30  O    3.701273   4.771728   4.415464   4.100912   2.203088
    31  H    3.751949   4.584140   3.918159   3.171028   0.960424
    32  H    2.152630   1.754697   1.085369   1.752957   3.782395
    33  O    4.530813   5.270284   5.563446   6.276512   6.294136
    34  O    4.628742   5.001600   5.250718   5.305729   4.531427
    35  Cl   5.106651   6.938705   6.477239   6.596266   4.897107
    36  H    5.266138   5.452998   5.844386   5.988040   5.431661
    37  H    4.936157   5.309814   5.768978   6.528234   6.822001
    38  H    5.137501   5.914998   6.196049   6.803806   6.550954
    39  H    4.830768   4.951955   5.218603   5.100762   4.310846
    40  H    7.012902   8.590871   8.337729   8.483280   6.822867
    41  H    8.232102   9.210345   9.252886   9.293881   7.790044
    42  O    8.034621   8.900059   9.107018   9.417533   8.422265
    43  H    7.970463   8.742964   9.022379   9.428784   8.659899
    44  H    2.150581   2.461672   2.607760   2.842978   2.924329
    45  H    2.659172   4.528232   4.134633   4.555303   3.739959
    46  H    2.861097   4.060823   4.076364   4.647679   4.375646
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.469435   0.000000
    28  N    1.471394   3.915723   0.000000
    29  C    1.522839   4.714328   2.396778   0.000000
    30  O    2.391278   5.760064   2.695781   1.207018   0.000000
    31  H    3.231814   5.817652   4.207641   1.865307   2.278042
    32  H    3.469833   2.430170   4.657816   4.178816   5.377140
    33  O    3.928093   4.743081   2.940068   5.166824   5.341119
    34  O    3.161841   6.209538   2.907769   3.336230   2.900934
    35  Cl   4.160602   6.418086   3.118544   3.956089   3.453924
    36  H    3.889060   6.639056   3.524016   4.247610   3.853704
    37  H    4.436235   4.957011   3.673866   5.741691   5.976146
    38  H    4.289904   5.594963   3.165995   5.331612   5.288044
    39  H    3.385930   6.564955   3.499621   3.273722   2.814049
    40  H    5.845924   8.232962   4.616230   5.716223   4.923565
    41  H    6.781866   9.648773   5.799240   6.596021   5.602160
    42  O    6.762490   8.984092   5.579354   7.120438   6.439788
    43  H    6.798884   8.721300   5.606894   7.351654   6.805655
    44  H    1.088644   3.851572   2.060447   2.079545   2.761560
    45  H    2.048868   3.797703   1.009593   2.787896   3.123651
    46  H    2.060380   3.760101   1.016390   3.273303   3.589917
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.647779   0.000000
    33  O    7.026182   6.227373   0.000000
    34  O    4.882970   6.301885   3.787954   0.000000
    35  Cl   5.069688   7.196703   4.999742   4.541287   0.000000
    36  H    5.813041   6.872177   3.632302   0.953937   5.175362
    37  H    7.585666   6.397601   0.952330   4.149338   5.928418
    38  H    7.190553   6.945406   0.958799   3.474142   4.760721
    39  H    4.556864   6.299399   4.645493   0.954170   5.103902
    40  H    6.919574   9.154236   5.435206   4.928284   2.337460
    41  H    7.808915  10.240146   6.031587   4.398369   4.767876
    42  O    8.710809  10.016003   4.601518   4.503766   5.334082
    43  H    9.041669   9.889683   4.125768   4.675074   5.751400
    44  H    3.696228   3.646763   3.806527   2.656664   4.907521
    45  H    4.394204   4.795436   3.363849   3.838512   2.686031
    46  H    5.112582   4.843112   1.966432   3.006643   3.773496
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.833930   0.000000
    38  H    3.209773   1.530132   0.000000
    39  H    1.537979   4.936579   4.394522   0.000000
    40  H    5.240830   6.290842   4.816319   5.584803   0.000000
    41  H    4.320687   6.594816   5.165972   4.867673   3.014756
    42  O    4.071500   5.000291   3.644574   5.262361   3.744499
    43  H    4.133966   4.403335   3.183439   5.488443   4.381539
    44  H    3.265779   4.121640   4.145037   2.771497   6.293429
    45  H    4.457917   4.183090   3.634389   4.430639   4.488868
    46  H    3.368141   2.674047   2.349075   3.725868   4.937354
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.450655   0.000000
    43  H    3.389717   0.960624   0.000000
    44  H    6.758436   6.632029   6.612202   0.000000
    45  H    6.179290   5.983381   6.028709   2.899752   0.000000
    46  H    5.934423   5.290966   5.150987   2.280092   1.629057
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.22D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.055010   -0.081113   -0.730687
      2          6           0       -3.641227   -0.673547    0.571900
      3          6           0       -4.655463    0.255562    1.230168
      4          1           0       -4.210267    1.185705    1.566846
      5          1           0       -5.075220   -0.237339    2.100412
      6          1           0       -5.472651    0.496778    0.556137
      7          6           0       -4.288361   -2.026366    0.286587
      8          1           0       -3.607342   -2.750592   -0.150525
      9          1           0       -5.135297   -1.917443   -0.386064
     10          1           0       -4.649303   -2.456999    1.214497
     11          6           0       -2.610834    1.350313   -0.542896
     12          8           0       -1.487502    1.636777   -0.192224
     13          7           0       -1.866683   -0.832815   -1.175445
     14          1           0       -2.033110   -1.820777   -1.078263
     15          1           0       -1.716878   -0.666158   -2.159417
     16         29           0       -0.138227   -0.282151   -0.237162
     17          1           0        4.196924   -0.572808    1.411818
     18          1           0        3.269171    1.563223    2.230213
     19          1           0        3.882825    2.398964    0.808076
     20          6           0        4.045537    1.554188    1.473430
     21          6           0        4.101600    0.241222    0.696107
     22          1           0        5.287103    1.091638   -0.897308
     23          6           0        5.330297    0.248269   -0.211638
     24          1           0        5.423290   -0.659117   -0.793005
     25          8           0        3.616689   -2.202819   -0.579846
     26          6           0        2.813356    0.013538   -0.119037
     27          1           0        4.991846    1.712156    1.979977
     28          7           0        1.574690    0.446714    0.546594
     29          6           0        2.571499   -1.415662   -0.585869
     30          8           0        1.484985   -1.791084   -0.953888
     31          1           0        3.368410   -3.071641   -0.905298
     32          1           0        6.228902    0.355917    0.387484
     33          8           0        0.724771    3.260652    0.604824
     34          8           0        0.459810    0.654117   -2.130932
     35         17           0       -0.608456   -1.415673    1.767538
     36          1           0        0.082158    1.456809   -2.481730
     37          1           0        1.016144    4.058776    0.174670
     38          1           0       -0.157883    3.082650    0.275382
     39          1           0        0.836132    0.171728   -2.863136
     40          1           0       -2.808526   -0.818536    1.250970
     41          1           0       -3.827033   -0.095126   -1.492763
     42          8           0       -3.538581    2.234805   -0.789962
     43          1           0       -3.212263    3.122363   -0.620981
     44          1           0        2.881344    0.589874   -1.040101
     45          1           0        1.571089    0.132199    1.505941
     46          1           0        1.516981    1.461288    0.565504
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4593208      0.1645327      0.1469175
 Leave Link  202 at Fri Jun 11 21:04:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2628.2766226815 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3079
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.87D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     210
 GePol: Fraction of low-weight points (<1% of avg)   =       6.82%
 GePol: Cavity surface area                          =    405.141 Ang**2
 GePol: Cavity volume                                =    450.312 Ang**3
 Leave Link  301 at Fri Jun 11 21:04:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.46D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   665   667   667   670   670 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Fri Jun 11 21:04:47 2021, MaxMem=  4294967296 cpu:        18.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jun 11 21:04:47 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29577.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998766   -0.048797   -0.002159   -0.009014 Ang=  -5.69 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.72942432518    
 Leave Link  401 at Fri Jun 11 21:04:54 2021, MaxMem=  4294967296 cpu:       113.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28440723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   3074.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.49D-15 for   2638    190.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   3074.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.64D-10 for   2684   2522.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.21D-15 for    184.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.12D-14 for   2638    190.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    504.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.30D-16 for   3061    780.
 E= -3057.59746094129    
 DIIS: error= 9.98D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.59746094129     IErMin= 1 ErrMin= 9.98D-03
 ErrMax= 9.98D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-01 BMatP= 9.80D-01
 IDIUse=3 WtCom= 9.00D-01 WtEn= 9.98D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 GapD=    0.452 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.78D-03 MaxDP=1.13D+00              OVMax= 8.19D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.94D-03    CP:  8.90D-01
 E= -3057.94418899559     Delta-E=       -0.346728054298 Rises=F Damp=F
 DIIS: error= 1.75D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.94418899559     IErMin= 2 ErrMin= 1.75D-03
 ErrMax= 1.75D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-02 BMatP= 9.80D-01
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.75D-02
 Coeff-Com: -0.914D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.898D-01 0.109D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.55D-03 MaxDP=5.86D-01 DE=-3.47D-01 OVMax= 2.02D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.08D-03    CP:  8.58D-01  1.03D+00
 E= -3057.95530960174     Delta-E=       -0.011120606154 Rises=F Damp=F
 DIIS: error= 2.92D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.95530960174     IErMin= 2 ErrMin= 1.75D-03
 ErrMax= 2.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-02 BMatP= 3.23D-02
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02
 Coeff-Com: -0.658D-01 0.533D+00 0.533D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.639D-01 0.517D+00 0.547D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.83D-04 MaxDP=1.11D-01 DE=-1.11D-02 OVMax= 8.72D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.72D-04    CP:  8.65D-01  1.04D+00  8.82D-01
 E= -3057.95823629874     Delta-E=       -0.002926697001 Rises=F Damp=F
 DIIS: error= 1.55D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.95823629874     IErMin= 4 ErrMin= 1.55D-03
 ErrMax= 1.55D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-03 BMatP= 2.22D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02
 Coeff-Com: -0.168D-01 0.811D-01 0.274D+00 0.661D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.166D-01 0.799D-01 0.270D+00 0.667D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.77D-05 MaxDP=8.42D-03 DE=-2.93D-03 OVMax= 5.16D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.21D-05    CP:  8.65D-01  1.04D+00  8.91D-01  1.07D+00
 E= -3057.95854560574     Delta-E=       -0.000309306999 Rises=F Damp=F
 DIIS: error= 6.23D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.95854560574     IErMin= 5 ErrMin= 6.23D-04
 ErrMax= 6.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-04 BMatP= 3.19D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.23D-03
 Coeff-Com:  0.279D-02-0.530D-01 0.637D-01 0.373D+00 0.614D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.277D-02-0.526D-01 0.633D-01 0.370D+00 0.616D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.62D-05 MaxDP=1.14D-02 DE=-3.09D-04 OVMax= 3.83D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.66D-05    CP:  8.64D-01  1.04D+00  9.14D-01  1.07D+00  9.56D-01
 E= -3057.95866713516     Delta-E=       -0.000121529421 Rises=F Damp=F
 DIIS: error= 2.54D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.95866713516     IErMin= 6 ErrMin= 2.54D-04
 ErrMax= 2.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 6.48D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03
 Coeff-Com:  0.164D-02-0.174D-01-0.677D-02 0.181D-01 0.156D+00 0.848D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.164D-02-0.173D-01-0.675D-02 0.181D-01 0.156D+00 0.849D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.18D-05 MaxDP=7.91D-03 DE=-1.22D-04 OVMax= 4.39D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.30D-05    CP:  8.64D-01  1.04D+00  9.24D-01  1.06D+00  9.59D-01
                    CP:  1.05D+00
 E= -3057.95871919943     Delta-E=       -0.000052064266 Rises=F Damp=F
 DIIS: error= 2.33D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.95871919943     IErMin= 7 ErrMin= 2.33D-04
 ErrMax= 2.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 5.26D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03
 Coeff-Com: -0.127D-03 0.819D-02-0.193D-01-0.873D-01-0.124D+00 0.220D+00
 Coeff-Com:  0.100D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.127D-03 0.818D-02-0.192D-01-0.871D-01-0.124D+00 0.219D+00
 Coeff:      0.100D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.94D-05 MaxDP=3.51D-03 DE=-5.21D-05 OVMax= 5.44D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  8.64D-01  1.04D+00  9.21D-01  1.06D+00  1.04D+00
                    CP:  1.22D+00  1.35D+00
 E= -3057.95877332047     Delta-E=       -0.000054121042 Rises=F Damp=F
 DIIS: error= 2.13D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.95877332047     IErMin= 8 ErrMin= 2.13D-04
 ErrMax= 2.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 3.13D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03
 Coeff-Com: -0.110D-02 0.141D-01-0.207D-02-0.392D-01-0.143D+00-0.429D+00
 Coeff-Com:  0.297D+00 0.130D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.110D-02 0.141D-01-0.206D-02-0.392D-01-0.142D+00-0.429D+00
 Coeff:      0.297D+00 0.130D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.38D-05 MaxDP=5.39D-03 DE=-5.41D-05 OVMax= 8.38D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  8.64D-01  1.04D+00  9.18D-01  1.06D+00  1.10D+00
                    CP:  1.40D+00  1.76D+00  1.91D+00
 E= -3057.95884185908     Delta-E=       -0.000068538606 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.95884185908     IErMin= 9 ErrMin= 1.72D-04
 ErrMax= 1.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 2.34D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03
 Coeff-Com: -0.490D-03-0.268D-02 0.257D-01 0.901D-01 0.914D-01-0.543D+00
 Coeff-Com: -0.118D+01 0.720D+00 0.180D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.489D-03-0.268D-02 0.257D-01 0.900D-01 0.913D-01-0.542D+00
 Coeff:     -0.118D+01 0.719D+00 0.180D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.26D-05 MaxDP=5.63D-03 DE=-6.85D-05 OVMax= 1.75D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  8.65D-01  1.04D+00  9.21D-01  1.06D+00  1.13D+00
                    CP:  1.57D+00  2.57D+00  3.00D+00  2.69D+00
 E= -3057.95893616117     Delta-E=       -0.000094302095 Rises=F Damp=F
 DIIS: error= 9.64D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.95893616117     IErMin=10 ErrMin= 9.64D-05
 ErrMax= 9.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-06 BMatP= 1.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.584D-03-0.118D-01 0.122D-01 0.643D-01 0.148D+00 0.502D-01
 Coeff-Com: -0.741D+00-0.613D+00 0.863D+00 0.123D+01
 Coeff:      0.584D-03-0.118D-01 0.122D-01 0.643D-01 0.148D+00 0.502D-01
 Coeff:     -0.741D+00-0.613D+00 0.863D+00 0.123D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=4.16D-03 DE=-9.43D-05 OVMax= 1.45D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.05D-05    CP:  8.65D-01  1.04D+00  9.20D-01  1.06D+00  1.17D+00
                    CP:  1.72D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -3057.95896910080     Delta-E=       -0.000032939627 Rises=F Damp=F
 DIIS: error= 2.85D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.95896910080     IErMin=11 ErrMin= 2.85D-05
 ErrMax= 2.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 5.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-03-0.358D-02-0.509D-03 0.712D-02 0.337D-01 0.103D+00
 Coeff-Com: -0.337D-01-0.309D+00-0.438D-01 0.388D+00 0.859D+00
 Coeff:      0.274D-03-0.358D-02-0.509D-03 0.712D-02 0.337D-01 0.103D+00
 Coeff:     -0.337D-01-0.309D+00-0.438D-01 0.388D+00 0.859D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.93D-06 MaxDP=2.39D-03 DE=-3.29D-05 OVMax= 2.90D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.28D-06    CP:  8.65D-01  1.04D+00  9.20D-01  1.06D+00  1.19D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.22D+00
 E= -3057.95897123331     Delta-E=       -0.000002132516 Rises=F Damp=F
 DIIS: error= 1.65D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.95897123331     IErMin=12 ErrMin= 1.65D-05
 ErrMax= 1.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 1.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03 0.214D-02-0.127D-02-0.124D-01-0.219D-01-0.274D-01
 Coeff-Com:  0.140D+00 0.118D+00-0.158D+00-0.253D+00 0.487D-01 0.116D+01
 Coeff:     -0.109D-03 0.214D-02-0.127D-02-0.124D-01-0.219D-01-0.274D-01
 Coeff:      0.140D+00 0.118D+00-0.158D+00-0.253D+00 0.487D-01 0.116D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.93D-06 MaxDP=6.06D-04 DE=-2.13D-06 OVMax= 1.17D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.56D-06    CP:  8.65D-01  1.04D+00  9.20D-01  1.06D+00  1.21D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.31D+00  1.15D+00
 E= -3057.95897172661     Delta-E=       -0.000000493297 Rises=F Damp=F
 DIIS: error= 9.26D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.95897172661     IErMin=13 ErrMin= 9.26D-06
 ErrMax= 9.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 3.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-04 0.638D-03 0.615D-03-0.229D-02-0.414D-02-0.291D-01
 Coeff-Com:  0.210D-01 0.601D-01-0.785D-02-0.999D-01-0.107D+00 0.379D+00
 Coeff-Com:  0.789D+00
 Coeff:     -0.485D-04 0.638D-03 0.615D-03-0.229D-02-0.414D-02-0.291D-01
 Coeff:      0.210D-01 0.601D-01-0.785D-02-0.999D-01-0.107D+00 0.379D+00
 Coeff:      0.789D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=2.06D-04 DE=-4.93D-07 OVMax= 3.07D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.13D-07    CP:  8.65D-01  1.04D+00  9.20D-01  1.06D+00  1.21D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.33D+00  1.18D+00  1.10D+00
 E= -3057.95897184903     Delta-E=       -0.000000122414 Rises=F Damp=F
 DIIS: error= 7.21D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.95897184903     IErMin=14 ErrMin= 7.21D-06
 ErrMax= 7.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-04-0.453D-03 0.250D-03 0.250D-02 0.381D-02 0.473D-02
 Coeff-Com: -0.247D-01-0.222D-01 0.273D-01 0.474D-01-0.453D-02-0.244D+00
 Coeff-Com:  0.305D-01 0.118D+01
 Coeff:      0.244D-04-0.453D-03 0.250D-03 0.250D-02 0.381D-02 0.473D-02
 Coeff:     -0.247D-01-0.222D-01 0.273D-01 0.474D-01-0.453D-02-0.244D+00
 Coeff:      0.305D-01 0.118D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.61D-07 MaxDP=1.46D-04 DE=-1.22D-07 OVMax= 2.56D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.44D-07    CP:  8.65D-01  1.04D+00  9.20D-01  1.06D+00  1.22D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.35D+00  1.24D+00  1.21D+00  1.37D+00
 E= -3057.95897196527     Delta-E=       -0.000000116248 Rises=F Damp=F
 DIIS: error= 6.47D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.95897196527     IErMin=15 ErrMin= 6.47D-06
 ErrMax= 6.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 5.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.691D-05-0.108D-04-0.598D-03-0.316D-03-0.777D-03 0.144D-01
 Coeff-Com:  0.595D-02-0.183D-01-0.122D-01 0.275D-01 0.516D-01-0.201D+00
 Coeff-Com: -0.516D+00-0.290D+00 0.194D+01
 Coeff:      0.691D-05-0.108D-04-0.598D-03-0.316D-03-0.777D-03 0.144D-01
 Coeff:      0.595D-02-0.183D-01-0.122D-01 0.275D-01 0.516D-01-0.201D+00
 Coeff:     -0.516D+00-0.290D+00 0.194D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=1.28D-04 DE=-1.16D-07 OVMax= 5.06D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.47D-07    CP:  8.65D-01  1.04D+00  9.20D-01  1.06D+00  1.22D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.35D+00  1.33D+00  1.44D+00  2.13D+00  2.09D+00
 E= -3057.95897213404     Delta-E=       -0.000000168768 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.95897213404     IErMin=16 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 3.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04 0.364D-03-0.408D-03-0.241D-02-0.278D-02 0.215D-02
 Coeff-Com:  0.218D-01 0.827D-02-0.249D-01-0.285D-01 0.235D-01 0.156D+00
 Coeff-Com: -0.174D+00-0.118D+01 0.607D+00 0.160D+01
 Coeff:     -0.162D-04 0.364D-03-0.408D-03-0.241D-02-0.278D-02 0.215D-02
 Coeff:      0.218D-01 0.827D-02-0.249D-01-0.285D-01 0.235D-01 0.156D+00
 Coeff:     -0.174D+00-0.118D+01 0.607D+00 0.160D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=1.21D-04 DE=-1.69D-07 OVMax= 6.12D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.54D-07    CP:  8.65D-01  1.04D+00  9.20D-01  1.06D+00  1.23D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.36D+00  1.42D+00  1.67D+00  2.96D+00  3.00D+00
                    CP:  1.90D+00
 E= -3057.95897225344     Delta-E=       -0.000000119398 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.95897225344     IErMin=17 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-09 BMatP= 2.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.970D-05 0.174D-03-0.435D-04-0.851D-03-0.193D-02-0.333D-02
 Coeff-Com:  0.662D-02 0.115D-01-0.804D-02-0.254D-01-0.945D-02 0.184D+00
 Coeff-Com:  0.186D+00-0.303D+00-0.657D+00 0.490D+00 0.113D+01
 Coeff:     -0.970D-05 0.174D-03-0.435D-04-0.851D-03-0.193D-02-0.333D-02
 Coeff:      0.662D-02 0.115D-01-0.804D-02-0.254D-01-0.945D-02 0.184D+00
 Coeff:      0.186D+00-0.303D+00-0.657D+00 0.490D+00 0.113D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.40D-07 MaxDP=1.65D-04 DE=-1.19D-07 OVMax= 2.84D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.67D-07    CP:  8.65D-01  1.04D+00  9.20D-01  1.06D+00  1.23D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.36D+00  1.49D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00  1.92D+00
 E= -3057.95897227873     Delta-E=       -0.000000025289 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.95897227873     IErMin=18 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 8.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-06-0.118D-04 0.348D-04 0.356D-03-0.478D-03-0.112D-02
 Coeff-Com: -0.338D-02 0.309D-02 0.328D-02-0.409D-02-0.123D-01 0.367D-01
 Coeff-Com:  0.124D+00 0.167D+00-0.382D+00-0.221D+00 0.354D+00 0.936D+00
 Coeff:     -0.179D-06-0.118D-04 0.348D-04 0.356D-03-0.478D-03-0.112D-02
 Coeff:     -0.338D-02 0.309D-02 0.328D-02-0.409D-02-0.123D-01 0.367D-01
 Coeff:      0.124D+00 0.167D+00-0.382D+00-0.221D+00 0.354D+00 0.936D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.37D-07 MaxDP=4.83D-05 DE=-2.53D-08 OVMax= 8.03D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  8.65D-01  1.04D+00  9.20D-01  1.06D+00  1.23D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.36D+00  1.51D+00  1.71D+00  3.00D+00  3.00D+00
                    CP:  2.69D+00  2.20D+00  1.24D+00
 E= -3057.95897228252     Delta-E=       -0.000000003789 Rises=F Damp=F
 DIIS: error= 8.14D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3057.95897228252     IErMin=19 ErrMin= 8.14D-07
 ErrMax= 8.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-10 BMatP= 2.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-05-0.337D-04 0.200D-04 0.332D-03 0.186D-03 0.145D-03
 Coeff-Com: -0.289D-02-0.779D-03 0.382D-02 0.340D-02-0.552D-02-0.342D-01
 Coeff-Com:  0.658D-02 0.130D+00 0.306D-01-0.199D+00-0.187D+00 0.371D+00
 Coeff-Com:  0.883D+00
 Coeff:      0.130D-05-0.337D-04 0.200D-04 0.332D-03 0.186D-03 0.145D-03
 Coeff:     -0.289D-02-0.779D-03 0.382D-02 0.340D-02-0.552D-02-0.342D-01
 Coeff:      0.658D-02 0.130D+00 0.306D-01-0.199D+00-0.187D+00 0.371D+00
 Coeff:      0.883D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.67D-05 DE=-3.79D-09 OVMax= 2.74D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.51D-08    CP:  8.65D-01  1.04D+00  9.20D-01  1.06D+00  1.23D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.36D+00  1.51D+00  1.73D+00  3.00D+00  3.00D+00
                    CP:  2.76D+00  2.32D+00  1.33D+00  1.43D+00
 E= -3057.95897228370     Delta-E=       -0.000000001178 Rises=F Damp=F
 DIIS: error= 7.94D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95897228370     IErMin=20 ErrMin= 7.94D-07
 ErrMax= 7.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 7.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-06-0.168D-05 0.743D-05-0.753D-05 0.170D-03 0.169D-04
 Coeff-Com:  0.117D-03-0.529D-03 0.472D-03 0.124D-02 0.169D-03-0.185D-01
 Coeff-Com: -0.222D-01 0.294D-02 0.867D-01-0.752D-02-0.133D+00-0.864D-01
 Coeff-Com:  0.284D+00 0.893D+00
 Coeff:     -0.135D-06-0.168D-05 0.743D-05-0.753D-05 0.170D-03 0.169D-04
 Coeff:      0.117D-03-0.529D-03 0.472D-03 0.124D-02 0.169D-03-0.185D-01
 Coeff:     -0.222D-01 0.294D-02 0.867D-01-0.752D-02-0.133D+00-0.864D-01
 Coeff:      0.284D+00 0.893D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=7.56D-06 DE=-1.18D-09 OVMax= 1.43D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.95897228451     Delta-E=       -0.000000000812 Rises=F Damp=F
 DIIS: error= 7.38D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95897228451     IErMin=20 ErrMin= 7.38D-07
 ErrMax= 7.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 4.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.942D-05 0.582D-05-0.171D-03 0.431D-04-0.255D-03 0.155D-02
 Coeff-Com:  0.139D-03-0.199D-02-0.153D-02 0.412D-02 0.189D-01-0.573D-02
 Coeff-Com: -0.728D-01-0.223D-01 0.123D+00 0.114D+00-0.257D+00-0.575D+00
 Coeff-Com:  0.182D+00 0.149D+01
 Coeff:      0.942D-05 0.582D-05-0.171D-03 0.431D-04-0.255D-03 0.155D-02
 Coeff:      0.139D-03-0.199D-02-0.153D-02 0.412D-02 0.189D-01-0.573D-02
 Coeff:     -0.728D-01-0.223D-01 0.123D+00 0.114D+00-0.257D+00-0.575D+00
 Coeff:      0.182D+00 0.149D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.80D-08 MaxDP=1.01D-05 DE=-8.12D-10 OVMax= 2.19D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.69D-08    CP:  1.00D+00
 E= -3057.95897228562     Delta-E=       -0.000000001110 Rises=F Damp=F
 DIIS: error= 5.86D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95897228562     IErMin=20 ErrMin= 5.86D-07
 ErrMax= 5.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 2.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-05 0.479D-04-0.281D-03-0.239D-03-0.154D-03 0.107D-02
 Coeff-Com: -0.842D-03-0.235D-02 0.209D-03 0.313D-01 0.391D-01 0.638D-02
 Coeff-Com: -0.155D+00 0.113D-01 0.219D+00 0.900D-01-0.554D+00-0.132D+01
 Coeff-Com:  0.429D+00 0.221D+01
 Coeff:     -0.354D-05 0.479D-04-0.281D-03-0.239D-03-0.154D-03 0.107D-02
 Coeff:     -0.842D-03-0.235D-02 0.209D-03 0.313D-01 0.391D-01 0.638D-02
 Coeff:     -0.155D+00 0.113D-01 0.219D+00 0.900D-01-0.554D+00-0.132D+01
 Coeff:      0.429D+00 0.221D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.06D-07 MaxDP=1.99D-05 DE=-1.11D-09 OVMax= 4.74D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.44D-08    CP:  1.00D+00  2.99D+00
 E= -3057.95897228691     Delta-E=       -0.000000001287 Rises=F Damp=F
 DIIS: error= 2.50D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95897228691     IErMin=20 ErrMin= 2.50D-07
 ErrMax= 2.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 1.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.731D-04-0.762D-04-0.111D-03-0.750D-03 0.558D-03 0.102D-02
 Coeff-Com: -0.270D-03-0.338D-02-0.345D-02 0.134D-01 0.291D-01-0.173D-01
 Coeff-Com: -0.430D-01-0.198D-01 0.108D+00 0.158D+00-0.201D+00-0.516D+00
 Coeff-Com:  0.159D+00 0.134D+01
 Coeff:      0.731D-04-0.762D-04-0.111D-03-0.750D-03 0.558D-03 0.102D-02
 Coeff:     -0.270D-03-0.338D-02-0.345D-02 0.134D-01 0.291D-01-0.173D-01
 Coeff:     -0.430D-01-0.198D-01 0.108D+00 0.158D+00-0.201D+00-0.516D+00
 Coeff:      0.159D+00 0.134D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.29D-05 DE=-1.29D-09 OVMax= 2.49D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.00D+00  3.00D+00  1.36D+00
 E= -3057.95897228724     Delta-E=       -0.000000000337 Rises=F Damp=F
 DIIS: error= 6.20D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.95897228724     IErMin=20 ErrMin= 6.20D-08
 ErrMax= 6.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-12 BMatP= 4.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.441D-04 0.263D-04-0.174D-03-0.161D-03 0.506D-03 0.534D-03
 Coeff-Com: -0.101D-02-0.766D-02-0.323D-02 0.866D-02 0.226D-01-0.158D-01
 Coeff-Com: -0.448D-01 0.222D-01 0.157D+00 0.185D+00-0.242D+00-0.394D+00
 Coeff-Com:  0.403D+00 0.909D+00
 Coeff:      0.441D-04 0.263D-04-0.174D-03-0.161D-03 0.506D-03 0.534D-03
 Coeff:     -0.101D-02-0.766D-02-0.323D-02 0.866D-02 0.226D-01-0.158D-01
 Coeff:     -0.448D-01 0.222D-01 0.157D+00 0.185D+00-0.242D+00-0.394D+00
 Coeff:      0.403D+00 0.909D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.26D-08 MaxDP=4.04D-06 DE=-3.37D-10 OVMax= 6.64D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  3.00D+00  1.53D+00  1.25D+00
 E= -3057.95897228700     Delta-E=        0.000000000248 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3057.95897228724     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 9.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-04 0.402D-04-0.607D-04-0.474D-04 0.155D-03 0.354D-03
 Coeff-Com: -0.882D-03-0.148D-02 0.302D-02 0.130D-02-0.434D-02-0.300D-03
 Coeff-Com:  0.549D-02 0.653D-02 0.131D-01 0.184D-01-0.317D-01-0.137D+00
 Coeff-Com:  0.154D+00 0.973D+00
 Coeff:     -0.116D-04 0.402D-04-0.607D-04-0.474D-04 0.155D-03 0.354D-03
 Coeff:     -0.882D-03-0.148D-02 0.302D-02 0.130D-02-0.434D-02-0.300D-03
 Coeff:      0.549D-02 0.653D-02 0.131D-01 0.184D-01-0.317D-01-0.137D+00
 Coeff:      0.154D+00 0.973D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.23D-09 MaxDP=1.09D-06 DE= 2.48D-10 OVMax= 1.39D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.93D-09    CP:  1.00D+00  3.00D+00  1.58D+00  1.28D+00  1.23D+00
 E= -3057.95897228723     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 1.32D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.95897228724     IErMin=20 ErrMin= 1.32D-08
 ErrMax= 1.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 1.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.723D-04-0.161D-04-0.136D-03-0.368D-04 0.421D-03 0.928D-03
 Coeff-Com: -0.104D-02-0.284D-02 0.113D-03 0.425D-02 0.462D-02-0.110D-01
 Coeff-Com: -0.275D-01-0.416D-02 0.638D-01 0.352D-01-0.141D+00-0.140D+00
 Coeff-Com:  0.293D+00 0.925D+00
 Coeff:      0.723D-04-0.161D-04-0.136D-03-0.368D-04 0.421D-03 0.928D-03
 Coeff:     -0.104D-02-0.284D-02 0.113D-03 0.425D-02 0.462D-02-0.110D-01
 Coeff:     -0.275D-01-0.416D-02 0.638D-01 0.352D-01-0.141D+00-0.140D+00
 Coeff:      0.293D+00 0.925D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.90D-09 MaxDP=7.68D-07 DE=-2.36D-10 OVMax= 5.03D-07

 Error on total polarization charges =  0.01609
 SCF Done:  E(UBHandHLYP) =  -3057.95897229     A.U. after   26 cycles
            NFock= 26  Conv=0.49D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053175165427D+03 PE=-1.249284028814D+04 EE= 3.753429527746D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Fri Jun 11 21:23:50 2021, MaxMem=  4294967296 cpu:     18095.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10571537D+03


 **** Warning!!: The largest beta MO coefficient is  0.10619371D+03

 Leave Link  801 at Fri Jun 11 21:23:50 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Fri Jun 11 21:23:52 2021, MaxMem=  4294967296 cpu:        29.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jun 11 21:23:52 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     237
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jun 11 21:46:18 2021, MaxMem=  4294967296 cpu:     21456.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.73D+02 2.24D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.51D+01 5.06D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 2.83D-01 7.81D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 2.70D-03 3.92D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 2.65D-05 5.42D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.58D-07 3.50D-05.
    115 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.24D-09 3.15D-06.
     42 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.01D-11 2.05D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 2.26D-13 1.99D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 7.88D-15 4.45D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 6.10D-16 1.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-14
 Solved reduced A of dimension   992 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      238.13 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jun 12 00:17:29 2021, MaxMem=  4294967296 cpu:    144533.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     237
 Leave Link  701 at Sat Jun 12 00:18:00 2021, MaxMem=  4294967296 cpu:       484.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jun 12 00:18:00 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jun 12 00:31:52 2021, MaxMem=  4294967296 cpu:     13281.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-7.72454918D-02 2.35293205D+00-5.01873983D+00
 Polarizability= 2.63882507D+02 3.40353815D+00 2.34378184D+02
                 2.63015533D+00-1.40128244D+00 2.16119766D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001917089   -0.001183540   -0.000144912
      2        6           0.002095221   -0.001003229   -0.000597012
      3        6           0.000160995    0.000092861   -0.000514835
      4        1          -0.000067723   -0.000072851    0.000137221
      5        1           0.000092878   -0.000038145    0.000089008
      6        1           0.000432636   -0.000153088   -0.000042166
      7        6          -0.000355519    0.000054224   -0.000452604
      8        1          -0.000499128   -0.000312047    0.000095384
      9        1           0.000184631   -0.000027451    0.000031282
     10        1           0.000194655    0.000036516    0.000094847
     11        6          -0.001235972    0.000454835    0.001437064
     12        8           0.002235587   -0.000894608   -0.000919711
     13        7          -0.000636737   -0.000995131    0.001417468
     14        1           0.000050562    0.000998729    0.000552632
     15        1           0.000036891    0.001877432    0.000044912
     16       29          -0.001375550    0.001208913   -0.001321974
     17        1           0.000035987   -0.000075814   -0.000200458
     18        1           0.000002140   -0.000094317    0.000002829
     19        1          -0.000041740    0.000031740   -0.000002467
     20        6           0.000036600   -0.000012174    0.000004330
     21        6           0.000060150   -0.000002755    0.000269619
     22        1           0.000053324    0.000031194    0.000030321
     23        6           0.000185427    0.000015245    0.000005348
     24        1           0.000039491    0.000295353   -0.000111801
     25        8          -0.000991045   -0.000511040   -0.000124917
     26        6          -0.000231720   -0.000203444   -0.000744220
     27        1          -0.000017359    0.000043935   -0.000014133
     28        7           0.000364850   -0.000206659    0.000330356
     29        6           0.000978045    0.000714266   -0.000027847
     30        8           0.000100747   -0.000847714    0.000403627
     31        1          -0.000077787   -0.000302153   -0.000288868
     32        1           0.000045573    0.000059066   -0.000048125
     33        8           0.001589778    0.000393823   -0.000649674
     34        8           0.000339802   -0.000223905    0.000236296
     35       17          -0.006025935    0.001595182    0.002002620
     36        1          -0.000373947   -0.000475826    0.000189799
     37        1          -0.000078577   -0.000001740    0.000044515
     38        1          -0.001515650   -0.000294072    0.000582474
     39        1           0.000223328    0.000346623   -0.000128743
     40        1           0.004029811   -0.000518163   -0.001447448
     41        1          -0.000642205   -0.000218756   -0.001139757
     42        8          -0.000983751    0.000260238    0.000485726
     43        1          -0.000053171   -0.000038612   -0.000016769
     44        1          -0.000128992    0.000024577    0.000455025
     45        1           0.000143703   -0.000324244    0.000018600
     46        1          -0.000297390    0.000496728   -0.000022863
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006025935 RMS     0.000904192
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jun 12 00:31:52 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.010115850 RMS     0.001793659
 Search for a local minimum.
 Step number   3 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17937D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.41D-03 DEPred=-7.84D-04 R=-4.35D+00
 Trust test=-4.35D+00 RLast= 2.23D+00 DXMaxT set to 2.52D-01
 ITU= -1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.71513.
 Iteration  1 RMS(Cart)=  0.17881904 RMS(Int)=  0.03048034
 Iteration  2 RMS(Cart)=  0.04754964 RMS(Int)=  0.00127291
 Iteration  3 RMS(Cart)=  0.00165544 RMS(Int)=  0.00048894
 Iteration  4 RMS(Cart)=  0.00000101 RMS(Int)=  0.00048894
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00048894
 ITry= 1 IFail=0 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92228  -0.00034   0.00328   0.00000   0.00328   2.92555
    R2        2.85439   0.00057   0.00165   0.00000   0.00166   2.85604
    R3        2.78694   0.00588   0.00587   0.00000   0.00659   2.79353
    R4        2.05014   0.00034  -0.00064   0.00000  -0.00064   2.04950
    R5        2.88159   0.00040  -0.00092   0.00000  -0.00092   2.88067
    R6        2.88473  -0.00041   0.00033   0.00000   0.00033   2.88506
    R7        2.04889  -0.00404   0.00428   0.00000   0.00428   2.05317
    R8        2.04991   0.00013  -0.00088   0.00000  -0.00088   2.04903
    R9        2.04970   0.00010   0.00020   0.00000   0.00020   2.04990
   R10        2.05303   0.00037  -0.00030   0.00000  -0.00030   2.05272
   R11        2.05221   0.00005  -0.00097   0.00000  -0.00097   2.05124
   R12        2.05418   0.00013  -0.00034   0.00000  -0.00034   2.05384
   R13        2.04993   0.00016  -0.00012   0.00000  -0.00012   2.04981
   R14        2.28876  -0.00107  -0.00286   0.00000  -0.00343   2.28533
   R15        2.46686  -0.00099   0.00087   0.00000   0.00087   2.46772
   R16        3.81570   0.00071  -0.00147   0.00000  -0.00174   3.81396
   R17        1.90217   0.00107   0.00169   0.00000   0.00169   1.90385
   R18        1.90705  -0.00018  -0.00114   0.00000  -0.00114   1.90591
   R19        3.85947   0.00503  -0.01064   0.00000  -0.01013   3.84934
   R20        3.81687  -0.00086  -0.00914   0.00000  -0.00863   3.80824
   R21        4.14906  -0.00020   0.03828   0.00000   0.03828   4.18734
   R22        4.44178   0.00107   0.01598   0.00000   0.01598   4.45776
   R23        2.05622  -0.00020  -0.00003   0.00000  -0.00003   2.05619
   R24        2.04889   0.00001  -0.00010   0.00000  -0.00010   2.04879
   R25        2.05522  -0.00003  -0.00001   0.00000  -0.00001   2.05521
   R26        2.88532   0.00000   0.00018   0.00000   0.00018   2.88550
   R27        2.05020   0.00000  -0.00006   0.00000  -0.00006   2.05013
   R28        2.88686  -0.00016   0.00016   0.00000   0.00016   2.88702
   R29        2.91280  -0.00042   0.00498   0.00000   0.00498   2.91778
   R30        2.05562  -0.00004   0.00002   0.00000   0.00002   2.05564
   R31        2.04404   0.00031  -0.00057   0.00000  -0.00057   2.04346
   R32        2.05105  -0.00007  -0.00008   0.00000  -0.00008   2.05097
   R33        2.47264   0.00030   0.00046   0.00000   0.00046   2.47309
   R34        1.81494  -0.00022  -0.00032   0.00000  -0.00032   1.81462
   R35        2.78053  -0.00015  -0.00187   0.00000  -0.00187   2.77867
   R36        2.87775  -0.00089  -0.00374   0.00000  -0.00374   2.87401
   R37        2.05724  -0.00040  -0.00099   0.00000  -0.00099   2.05624
   R38        1.90785  -0.00005  -0.00001   0.00000  -0.00001   1.90784
   R39        1.92070  -0.00049  -0.00085   0.00000  -0.00114   1.91956
   R40        2.28093  -0.00029   0.00026   0.00000   0.00026   2.28119
   R41        1.79964   0.00000  -0.00006   0.00000  -0.00006   1.79959
   R42        1.81187  -0.00066  -0.00199   0.00000  -0.00258   1.80928
   R43        3.71602   0.00050  -0.01732   0.00000  -0.01784   3.69818
   R44        1.80268   0.00017   0.00011   0.00000   0.00011   1.80279
   R45        1.80312   0.00020  -0.00001   0.00000  -0.00001   1.80311
   R46        1.81532   0.00006  -0.00019   0.00000  -0.00019   1.81513
    A1        1.94960   0.00091   0.00690   0.00000   0.00600   1.95560
    A2        1.94358   0.00803  -0.01212   0.00000  -0.01280   1.93078
    A3        1.89334  -0.00403   0.00329   0.00000   0.00386   1.89721
    A4        1.85832  -0.00540   0.02691   0.00000   0.02905   1.88737
    A5        1.88476   0.00169  -0.01485   0.00000  -0.01539   1.86937
    A6        1.93368  -0.00131  -0.01048   0.00000  -0.01106   1.92262
    A7        1.96312  -0.00025   0.01767   0.00000   0.01766   1.98078
    A8        1.92067  -0.00090  -0.00646   0.00000  -0.00644   1.91423
    A9        1.86258   0.00104  -0.00668   0.00000  -0.00668   1.85589
   A10        1.91632   0.00078   0.00021   0.00000   0.00021   1.91653
   A11        1.89857  -0.00044  -0.00658   0.00000  -0.00659   1.89198
   A12        1.90089  -0.00023   0.00122   0.00000   0.00123   1.90212
   A13        1.96434  -0.00007   0.00083   0.00000   0.00083   1.96517
   A14        1.90379   0.00004  -0.00287   0.00000  -0.00287   1.90091
   A15        1.94739   0.00037  -0.00054   0.00000  -0.00054   1.94686
   A16        1.87493  -0.00007   0.00110   0.00000   0.00110   1.87603
   A17        1.88692  -0.00009   0.00130   0.00000   0.00130   1.88821
   A18        1.88344  -0.00020   0.00024   0.00000   0.00024   1.88368
   A19        1.98273  -0.00084  -0.00367   0.00000  -0.00367   1.97906
   A20        1.93601   0.00016  -0.00530   0.00000  -0.00530   1.93071
   A21        1.91026   0.00020   0.00293   0.00000   0.00292   1.91319
   A22        1.88215   0.00038  -0.00025   0.00000  -0.00023   1.88192
   A23        1.86316   0.00027   0.00628   0.00000   0.00628   1.86944
   A24        1.88583  -0.00014   0.00051   0.00000   0.00051   1.88634
   A25        2.13279   0.00081   0.01614   0.00000   0.01809   2.15089
   A26        1.99279   0.00037  -0.00973   0.00000  -0.01070   1.98209
   A27        2.15760  -0.00118  -0.00642   0.00000  -0.00740   2.15020
   A28        2.58141   0.00071  -0.03038   0.00000  -0.03240   2.54901
   A29        1.91552  -0.00081  -0.00216   0.00000  -0.00334   1.91218
   A30        1.90655  -0.00375   0.00788   0.00000   0.00735   1.91390
   A31        1.98881   0.00777   0.02641   0.00000   0.03082   2.01964
   A32        1.85539   0.00098   0.00043   0.00000   0.00071   1.85610
   A33        1.93929  -0.00196  -0.07064   0.00000  -0.07209   1.86720
   A34        1.85229  -0.00279   0.03624   0.00000   0.03524   1.88753
   A35        1.52001  -0.00378   0.00127   0.00000   0.00106   1.52106
   A36        1.66342   0.01012  -0.03495   0.00000  -0.03528   1.62814
   A37        1.52059   0.00176   0.01174   0.00000   0.01171   1.53230
   A38        1.58353  -0.00775   0.01887   0.00000   0.01872   1.60225
   A39        1.88958  -0.00003   0.00019   0.00000   0.00019   1.88978
   A40        1.97014   0.00015   0.00123   0.00000   0.00123   1.97136
   A41        1.87283  -0.00001  -0.00007   0.00000  -0.00007   1.87276
   A42        1.94119  -0.00004  -0.00032   0.00000  -0.00032   1.94087
   A43        1.87867   0.00003   0.00011   0.00000   0.00011   1.87878
   A44        1.90803  -0.00010  -0.00116   0.00000  -0.00116   1.90687
   A45        1.88775  -0.00010  -0.00063   0.00000  -0.00063   1.88711
   A46        1.90058   0.00003   0.00053   0.00000   0.00053   1.90111
   A47        1.88658   0.00004   0.00064   0.00000   0.00065   1.88722
   A48        1.90506   0.00028  -0.00144   0.00000  -0.00144   1.90362
   A49        1.94504   0.00035  -0.00086   0.00000  -0.00086   1.94418
   A50        1.93762  -0.00060   0.00175   0.00000   0.00175   1.93937
   A51        1.92430  -0.00005  -0.00098   0.00000  -0.00098   1.92332
   A52        1.96563  -0.00011   0.00069   0.00000   0.00069   1.96632
   A53        1.91597   0.00007  -0.00086   0.00000  -0.00086   1.91511
   A54        1.89127   0.00006   0.00001   0.00000   0.00001   1.89128
   A55        1.87960   0.00003   0.00003   0.00000   0.00004   1.87964
   A56        1.88463   0.00001   0.00113   0.00000   0.00113   1.88576
   A57        1.91363  -0.00014   0.00023   0.00000   0.00023   1.91385
   A58        2.00518   0.00096  -0.00024   0.00000  -0.00024   2.00494
   A59        2.01915  -0.00045  -0.00573   0.00000  -0.00573   2.01342
   A60        1.89340  -0.00003  -0.00124   0.00000  -0.00124   1.89216
   A61        1.85592  -0.00017   0.00198   0.00000   0.00199   1.85791
   A62        1.85403  -0.00042   0.00290   0.00000   0.00291   1.85694
   A63        1.82080   0.00001   0.00333   0.00000   0.00334   1.82414
   A64        2.01767  -0.00055  -0.00622   0.00000  -0.00647   2.01120
   A65        1.82687  -0.00017  -0.00291   0.00000  -0.00313   1.82374
   A66        1.89577  -0.00017   0.00839   0.00000   0.00920   1.90497
   A67        1.91894   0.00034   0.00394   0.00000   0.00434   1.92328
   A68        1.92846   0.00080  -0.00117   0.00000  -0.00161   1.92685
   A69        1.86825  -0.00030  -0.00182   0.00000  -0.00211   1.86614
   A70        2.02230  -0.00109  -0.00676   0.00000  -0.00676   2.01554
   A71        2.13333   0.00153  -0.00022   0.00000  -0.00021   2.13312
   A72        2.12744  -0.00044   0.00681   0.00000   0.00682   2.13426
   A73        1.85673  -0.00118   0.00155   0.00000   0.00176   1.85849
   A74        2.25826  -0.00145   0.02054   0.00000   0.02090   2.27916
   A75        1.76616   0.00141  -0.00644   0.00000  -0.00737   1.75879
   A76        2.17508   0.00015   0.00350   0.00000   0.00377   2.17886
   A77        2.15763  -0.00024   0.02071   0.00000   0.02098   2.17861
   A78        1.87481   0.00015  -0.00255   0.00000  -0.00226   1.87255
   A79        2.52996   0.00271   0.00180   0.00000   0.00141   2.53137
   A80        1.92977  -0.00005  -0.00009   0.00000  -0.00009   1.92968
   A81        2.78374  -0.00109  -0.00328   0.00000  -0.00250   2.78124
   A82        3.24695   0.00237  -0.01608   0.00000  -0.01657   3.23039
   A83        3.10412  -0.00599   0.03061   0.00000   0.03042   3.13455
   A84        3.18999   0.00283  -0.02945   0.00000  -0.03109   3.15890
   A85        3.22555   0.00193  -0.05331   0.00000  -0.05346   3.17210
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    D4        2.90925  -0.00020  -0.01086   0.00000  -0.01004   2.89922
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    D6        0.82859  -0.00019  -0.00858   0.00000  -0.00777   0.82083
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    D8        0.90111   0.00077  -0.02136   0.00000  -0.02135   0.87976
    D9        2.96103   0.00060  -0.02705   0.00000  -0.02705   2.93398
   D10        1.57240   0.00614   0.09120   0.00000   0.09087   1.66327
   D11       -1.56858   0.00434   0.08648   0.00000   0.08642  -1.48216
   D12       -0.55285  -0.00076   0.08385   0.00000   0.08366  -0.46919
   D13        2.58935  -0.00255   0.07913   0.00000   0.07920   2.66856
   D14       -2.63025   0.00279   0.08980   0.00000   0.08933  -2.54092
   D15        0.51195   0.00100   0.08508   0.00000   0.08488   0.59683
   D16        0.74706  -0.00050  -0.33431   0.00000  -0.33400   0.41306
   D17        2.77486  -0.00193  -0.33050   0.00000  -0.33084   2.44402
   D18       -1.44035  -0.00311  -0.25859   0.00000  -0.25859  -1.69894
   D19        2.87613   0.00189  -0.31564   0.00000  -0.31546   2.56068
   D20       -1.37925   0.00046  -0.31182   0.00000  -0.31229  -1.69155
   D21        0.68872  -0.00072  -0.23991   0.00000  -0.24004   0.44868
   D22       -1.36190   0.00009  -0.32359   0.00000  -0.32306  -1.68495
   D23        0.66590  -0.00134  -0.31977   0.00000  -0.31990   0.34601
   D24        2.73388  -0.00252  -0.24786   0.00000  -0.24765   2.48624
   D25       -1.12332  -0.00062   0.00031   0.00000   0.00030  -1.12302
   D26        3.08076  -0.00051   0.00033   0.00000   0.00032   3.08108
   D27        1.00158  -0.00051   0.00221   0.00000   0.00220   1.00378
   D28        3.01482   0.00015  -0.00398   0.00000  -0.00397   3.01084
   D29        0.93571   0.00026  -0.00396   0.00000  -0.00396   0.93175
   D30       -1.14347   0.00026  -0.00208   0.00000  -0.00207  -1.14554
   D31        0.93622   0.00024  -0.00165   0.00000  -0.00165   0.93457
   D32       -1.14289   0.00035  -0.00163   0.00000  -0.00163  -1.14452
   D33        3.06111   0.00035   0.00025   0.00000   0.00025   3.06136
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   D43       -3.13153  -0.00053  -0.06136   0.00000  -0.06113   3.09052
   D44        0.00939   0.00144  -0.05619   0.00000  -0.05625  -0.04686
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   D46       -0.03892  -0.00089  -0.00282   0.00000  -0.00270  -0.04162
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   D48       -1.88588   0.00290   0.22291   0.00000   0.22280  -1.66309
   D49        1.33775   0.00444   0.17100   0.00000   0.17115   1.50890
   D50        2.22256  -0.00046   0.26185   0.00000   0.26150   2.48405
   D51       -0.83699   0.00109   0.20994   0.00000   0.20985  -0.62715
   D52        0.21284   0.00093   0.27821   0.00000   0.27819   0.49103
   D53       -2.84671   0.00248   0.22630   0.00000   0.22654  -2.62017
   D54       -2.85228   0.00463   0.26902   0.00000   0.26872  -2.58356
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   D56       -0.71227   0.00426   0.27639   0.00000   0.27590  -0.43637
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   D58       -0.92764  -0.00100   0.32906   0.00000   0.32938  -0.59826
   D59       -2.92124  -0.00007   0.32160   0.00000   0.32129  -2.59995
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   D61       -2.93789  -0.00004   0.34350   0.00000   0.34381  -2.59408
   D62        1.35170   0.00089   0.33604   0.00000   0.33571   1.68741
   D63       -1.01884  -0.00033   0.05760   0.00000   0.05765  -0.96119
   D64       -3.13242  -0.00031   0.05839   0.00000   0.05825  -3.07417
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   D66        2.03879  -0.00226   0.11092   0.00000   0.11111   2.14990
   D67       -0.07479  -0.00224   0.11170   0.00000   0.11171   0.03692
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   D71       -1.82075   0.00202   0.24006   0.00000   0.23905  -1.58170
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   D79        1.13598  -0.00001  -0.00134   0.00000  -0.00134   1.13464
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   D81       -3.07579   0.00018  -0.00145   0.00000  -0.00145  -3.07724
   D82       -3.08133  -0.00014  -0.00779   0.00000  -0.00779  -3.08912
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   D85       -1.02396  -0.00008  -0.00907   0.00000  -0.00907  -1.03303
   D86       -3.13873  -0.00004  -0.00886   0.00000  -0.00886   3.13560
   D87        1.04401  -0.00003  -0.01015   0.00000  -0.01015   1.03385
   D88        1.12681   0.00015  -0.00998   0.00000  -0.00998   1.11683
   D89       -0.98795   0.00019  -0.00977   0.00000  -0.00977  -0.99772
   D90       -3.08840   0.00020  -0.01106   0.00000  -0.01106  -3.09947
   D91        1.41445   0.00006   0.01936   0.00000   0.01936   1.43381
   D92       -0.75951  -0.00016   0.02185   0.00000   0.02185  -0.73766
   D93       -2.79738   0.00012   0.02202   0.00000   0.02202  -2.77536
   D94       -0.65767  -0.00005   0.02024   0.00000   0.02023  -0.63743
   D95       -2.83162  -0.00027   0.02273   0.00000   0.02273  -2.80889
   D96        1.41369   0.00001   0.02289   0.00000   0.02289   1.43659
   D97       -2.78529  -0.00023   0.02145   0.00000   0.02145  -2.76384
   D98        1.32394  -0.00045   0.02395   0.00000   0.02395   1.34788
   D99       -0.71393  -0.00017   0.02411   0.00000   0.02411  -0.68982
   D100      -3.12181   0.00055   0.01367   0.00000   0.01368  -3.10813
   D101       0.00418   0.00007   0.00511   0.00000   0.00510   0.00929
   D102      -2.85822   0.00043   0.00887   0.00000   0.00910  -2.84912
   D103      -0.79506   0.00010   0.00384   0.00000   0.00392  -0.79114
   D104       1.26332   0.00042   0.00332   0.00000   0.00301   1.26633
   D105      -0.60077   0.00042   0.00269   0.00000   0.00292  -0.59785
   D106       1.46239   0.00008  -0.00234   0.00000  -0.00226   1.46013
   D107      -2.76241   0.00041  -0.00287   0.00000  -0.00318  -2.76559
   D108       1.33169   0.00018   0.00853   0.00000   0.00876   1.34045
   D109      -2.88834  -0.00015   0.00351   0.00000   0.00358  -2.88476
   D110      -0.82995   0.00017   0.00298   0.00000   0.00267  -0.82729
   D111      -0.31755  -0.00024  -0.15590   0.00000  -0.15590  -0.47345
   D112       2.83959   0.00022  -0.14725   0.00000  -0.14725   2.69234
   D113      -2.56688  -0.00105  -0.15290   0.00000  -0.15290  -2.71978
   D114       0.59026  -0.00058  -0.14425   0.00000  -0.14425   0.44601
   D115       1.76067  -0.00052  -0.15835   0.00000  -0.15834   1.60233
   D116      -1.36538  -0.00005  -0.14969   0.00000  -0.14969  -1.51507
   D117       0.42242  -0.00076  -0.03882   0.00000  -0.03895   0.38347
   D118       2.65275  -0.00102  -0.04150   0.00000  -0.04167   2.61107
   D119      -1.54123  -0.00034  -0.03850   0.00000  -0.03862  -1.57985
   D120       2.57928   0.00086   0.01283   0.00000   0.01255   2.59184
   D121       0.18659   0.00241  -0.00877   0.00000  -0.00900   0.17759
   D122      -2.49723  -0.00057  -0.01813   0.00000  -0.01810  -2.51533
   D123      -0.36251  -0.00188  -0.00716   0.00000  -0.00765  -0.37016
         Item               Value     Threshold  Converged?
 Maximum Force            0.010116     0.000450     NO 
 RMS     Force            0.001794     0.000300     NO 
 Maximum Displacement     1.147717     0.001800     NO 
 RMS     Displacement     0.218095     0.001200     NO 
 Predicted change in Energy=-1.561884D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jun 12 00:31:52 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.026148    0.152668   -0.799683
      2          6           0        3.902480    0.522667    0.421737
      3          6           0        4.918452   -0.552895    0.788768
      4          1           0        4.449825   -1.475979    1.111268
      5          1           0        5.529876   -0.193601    1.609603
      6          1           0        5.577340   -0.780227   -0.044381
      7          6           0        4.620327    1.844028    0.158024
      8          1           0        3.947306    2.656858   -0.096131
      9          1           0        5.333898    1.736443   -0.654673
     10          1           0        5.164734    2.146307    1.046196
     11          6           0        2.510582   -1.265745   -0.719187
     12          8           0        1.421887   -1.551188   -0.276718
     13          7           0        1.863393    1.059949   -0.900312
     14          1           0        2.070354    1.926852   -0.430571
     15          1           0        1.698021    1.293570   -1.867406
     16         29           0        0.122373    0.356399   -0.110905
     17          1           0       -4.302351    0.557500    1.278440
     18          1           0       -3.411758   -1.616160    2.039958
     19          1           0       -3.932420   -2.376952    0.540667
     20          6           0       -4.140053   -1.568806    1.238229
     21          6           0       -4.156935   -0.217078    0.528229
     22          1           0       -5.230445   -0.984435   -1.181634
     23          6           0       -5.327798   -0.183023   -0.452553
     24          1           0       -5.397949    0.755425   -0.985208
     25          8           0       -3.615844    2.256243   -0.710539
     26          6           0       -2.819324    0.057240   -0.192569
     27          1           0       -5.114874   -1.754951    1.676461
     28          7           0       -1.625005   -0.429640    0.513580
     29          6           0       -2.551876    1.514209   -0.537149
     30          8           0       -1.434191    1.951203   -0.667687
     31          1           0       -3.352240    3.147327   -0.952546
     32          1           0       -6.259139   -0.335892    0.083324
     33          8           0       -0.787058   -3.234074    0.390887
     34          8           0       -0.401845   -0.320583   -2.154644
     35         17           0        0.633232    1.133300    2.057059
     36          1           0       -0.167389   -1.167917   -2.524996
     37          1           0       -1.063491   -4.013162   -0.081851
     38          1           0        0.096967   -3.030076    0.085008
     39          1           0       -0.613580    0.258404   -2.882908
     40          1           0        3.221612    0.651222    1.258610
     41          1           0        3.632481    0.221328   -1.696280
     42          8           0        3.351387   -2.153649   -1.177395
     43          1           0        2.995313   -3.039842   -1.075021
     44          1           0       -2.836389   -0.451735   -1.154158
     45          1           0       -1.675703   -0.187126    1.492294
     46          1           0       -1.571806   -1.442739    0.462380
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548136   0.000000
     3  C    2.569399   1.524383   0.000000
     4  H    2.886362   2.183947   1.084298   0.000000
     5  H    3.491878   2.138336   1.084758   1.749097   0.000000
     6  H    2.819460   2.172545   1.086255   1.758091   1.755575
     7  C    2.513823   1.526710   2.496388   3.458351   2.662009
     8  H    2.759435   2.196581   3.468239   4.334822   3.679561
     9  H    2.802691   2.163531   2.738098   3.770913   2.981681
    10  H    3.457661   2.149289   2.722612   3.692735   2.434323
    11  C    1.511352   2.537224   2.929150   2.674963   3.960920
    12  O    2.397973   3.307878   3.789171   3.331752   4.719833
    13  N    1.478271   2.488848   3.845470   4.143310   4.616725
    14  H    2.048784   2.460661   3.968324   4.429268   4.541687
    15  H    2.050758   3.270185   4.564632   4.910736   5.383714
    16  Cu   2.991293   3.821069   4.963729   4.855735   5.701205
    17  H    7.628196   8.249509   9.300320   8.986855   9.866433
    18  H    7.255270   7.790462   8.490489   7.917487   9.064308
    19  H    7.524440   8.355094   9.040281   8.449815   9.769580
    20  C    7.646633   8.350045   9.126369   8.591318   9.774284
    21  C    7.314147   8.093994   9.085335   8.717860   9.747011
    22  H    8.343274   9.394279  10.347407   9.960253  11.144547
    23  C    8.367891   9.298409  10.327794   9.985949  11.051773
    24  H    8.447671   9.409126  10.549257  10.312761  11.271693
    25  O    6.967714   7.798240   9.108973   9.072127   9.748281
    26  C    5.877690   6.765844   7.823584   7.542631   8.545167
    27  H    8.720467   9.384805  10.143992   9.585444  10.758856
    28  N    4.867953   5.609672   6.550401   6.193192   7.242189
    29  C    5.747789   6.600101   7.863636   7.789886   8.534628
    30  O    4.811110   5.630952   6.981965   7.037891   7.634426
    31  H    7.048063   7.836355   9.226493   9.300888   9.829466
    32  H    9.339966  10.203439  11.201932  10.818428  11.888257
    33  O    5.237176   6.008812   6.316634   5.570887   7.115714
    34  O    3.716319   5.086848   6.084669   5.961529   7.026449
    35  Cl   3.853396   3.706094   4.776497   4.719029   5.092936
    36  H    3.862555   5.301428   6.101234   5.885234   7.106548
    37  H    5.881715   6.744495   6.965276   6.185264   7.805290
    38  H    4.415047   5.217020   5.466116   4.734533   6.315574
    39  H    4.195072   5.602260   6.689005   6.678293   7.624238
    40  H    2.126812   1.086491   2.133053   2.460732   2.482942
    41  H    1.084547   2.156317   2.903206   3.381011   3.834206
    42  O    2.359564   3.166006   2.980588   2.627505   4.044126
    43  H    3.204510   3.969220   3.654734   3.056327   4.661792
    44  H    5.904261   6.988939   7.995171   7.698711   8.814726
    45  H    5.241757   5.724161   6.641657   6.271237   7.206536
    46  H    5.027853   5.816552   6.559101   6.056583   7.301394
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.800635   0.000000
     8  H    3.804371   1.085469   0.000000
     9  H    2.601028   1.086846   1.755497   0.000000
    10  H    3.150270   1.084713   1.745768   1.757715   0.000000
    11  C    3.177435   3.858913   4.223646   4.121699   4.669390
    12  O    4.232747   4.684710   4.911009   5.123983   5.424987
    13  N    4.232288   3.055411   2.745818   3.544345   3.983456
    14  H    4.447063   2.618333   2.041497   3.276766   3.435723
    15  H    4.761635   3.597949   3.171002   3.858297   4.608073
    16  Cu   5.572523   4.745203   4.463457   5.418505   5.474310
    17  H   10.057219   9.084308   8.622853   9.898693   9.602289
    18  H    9.265372   8.945891   8.773675   9.746152   9.418065
    19  H    9.660608   9.545290   9.372024  10.208502  10.172200
    20  C    9.833345   9.463537   9.221829  10.210950  10.020879
    21  C    9.767350   9.023610   8.621372   9.761732   9.630545
    22  H   10.869372  10.335985   9.933199  10.921822  11.082623
    23  C   10.929103  10.170886   9.706674  10.834988  10.851971
    24  H   11.122066  10.141888   9.578085  10.781660  10.845803
    25  O    9.704563   8.292095   7.598634   8.964998   8.955265
    26  C    8.439625   7.659238   7.249455   8.337163   8.345294
    27  H   10.873584  10.489635  10.233731  11.260589  11.013056
    28  N    7.232427   6.655836   6.399130   7.381264   7.281466
    29  C    8.461171   7.213358   6.613586   7.889780   7.902696
    30  O    7.550549   6.111503   5.457576   6.771508   6.820651
    31  H    9.797339   8.154372   7.365961   8.805017   8.805445
    32  H   11.845505  11.095964  10.637682  11.799903  11.730018
    33  O    6.834938   7.421668   7.573273   7.953950   8.049954
    34  O    6.357290   5.937692   5.658423   6.275350   6.878789
    35  Cl   5.702791   4.473074   4.235628   5.460176   4.752109
    36  H    6.269422   6.260401   6.120376   6.495966   7.222814
    37  H    7.386062   8.165170   8.342509   8.620480   8.831894
    38  H    5.925626   6.650038   6.870163   7.119851   7.307606
    39  H    6.889374   6.257415   5.858360   6.520899   7.238160
    40  H    3.048980   2.142540   2.526763   3.049607   2.460919
    41  H    2.741233   2.654701   2.931108   2.505062   3.684362
    42  O    2.850417   4.401701   4.966410   4.397317   5.169353
    43  H    3.582589   5.292755   5.858064   5.334658   6.008502
    44  H    8.492958   7.911697   7.536663   8.472968   8.695364
    45  H    7.437726   6.748767   6.498428   7.579188   7.241236
    46  H    7.197639   7.016978   6.897770   7.683993   7.655264
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209345   0.000000
    13  N    2.420850   2.720632   0.000000
    14  H    3.235703   3.541319   1.007477   0.000000
    15  H    2.920403   3.270961   1.008562   1.613745   0.000000
    16  Cu   2.950408   2.314113   2.036983   2.522526   2.538947
    17  H    7.330129   6.295393   6.558644   6.738487   6.814881
    18  H    6.542919   5.360534   6.605601   6.979255   7.060019
    19  H    6.658401   5.478924   6.890585   7.449787   7.139567
    20  C    6.939328   5.764594   6.893844   7.319404   7.205642
    21  C    6.863785   5.792326   6.317902   6.655438   6.503971
    22  H    7.759929   6.737477   7.387909   7.895654   7.325519
    23  C    7.917297   6.889197   7.311546   7.693160   7.317395
    24  H    8.167054   7.234126   7.268221   7.579935   7.170821
    25  O    7.066653   6.329571   5.611522   5.702607   5.522884
    26  C    5.516840   4.536738   4.840885   5.240329   4.973932
    27  H    8.007874   6.825370   7.953593   8.344025   8.262446
    28  N    4.395665   3.341555   4.048073   4.483319   4.436333
    29  C    5.778388   5.025463   4.453408   4.641836   4.458688
    30  O    5.090447   4.536164   3.423816   3.512642   3.417977
    31  H    7.341822   6.732390   5.618070   5.582700   5.456970
    32  H    8.855319   7.784904   8.300088   8.646650   8.353257
    33  O    3.997626   2.856087   5.208716   5.956068   5.636937
    34  O    3.381730   2.892576   2.934370   3.759675   2.664101
    35  Cl   4.121578   3.643483   3.203860   2.980495   4.069507
    36  H    3.231415   2.779829   3.424480   4.355652   3.157704
    37  H    4.552856   3.503768   5.913797   6.725054   6.243041
    38  H    3.095987   2.018259   4.562831   5.360151   5.006916
    39  H    4.094522   3.769612   3.272393   4.000147   2.728793
    40  H    2.844646   3.232159   2.583169   2.409556   3.536370
    41  H    2.103510   3.169180   2.113415   2.636489   2.218360
    42  O    1.305863   2.212950   3.552198   4.341575   3.884977
    43  H    1.873233   2.308473   4.256766   5.093026   4.592309
    44  H    5.426041   4.484597   4.943438   5.500671   4.910772
    45  H    4.855827   3.819048   4.450277   4.711608   4.986187
    46  H    4.253625   3.085486   4.463292   5.041511   4.858709
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.642079   0.000000
    18  H    4.583370   2.469386   0.000000
    19  H    4.933265   3.048305   1.760048   0.000000
    20  C    4.867735   2.132870   1.084171   1.087568   0.000000
    21  C    4.364612   1.088087   2.190444   2.171547   1.526942
    22  H    5.621117   3.048096   3.753047   2.567156   2.717753
    23  C    5.487446   2.143887   3.455098   2.783323   2.487946
    24  H    5.603355   2.522620   4.326778   3.779928   3.453697
    25  O    4.235946   2.704266   4.754198   4.809598   4.324753
    26  C    2.957997   2.147905   2.852266   2.775231   2.536835
    27  H    5.922941   2.483152   1.746997   1.753600   1.084884
    28  N    2.015234   2.954257   2.632517   3.019424   2.854519
    29  C    2.945134   2.697372   4.144887   4.267168   3.896056
    30  O    2.297019   3.735793   4.895732   5.141419   4.831631
    31  H    4.535480   3.547846   5.625784   5.751865   5.259473
    32  H    6.421891   2.460787   3.684439   3.128691   2.710057
    33  O    3.737694   5.246053   3.496588   3.263495   3.838448
    34  O    2.215847   5.269823   5.322854   4.894723   5.200369
    35  Cl   2.358945   5.029689   4.890988   5.955376   5.545820
    36  H    2.869728   5.877168   5.618332   5.003550   5.486769
    37  H    4.527713   5.764681   3.970144   3.360873   4.145204
    38  H    3.392233   5.800774   4.258185   4.107330   4.627912
    39  H    2.869709   5.568959   5.964763   5.447996   5.723502
    40  H    3.401144   7.524573   7.053589   7.801632   7.689152
    41  H    3.853897   8.480774   8.182734   8.305584   8.498718
    42  O    4.226615   8.482992   7.508687   7.487019   7.892968
    43  H    4.551677   8.469684   7.265020   7.144463   7.643855
    44  H    3.239711   3.014155   3.448089   2.789297   2.944640
    45  H    2.469563   2.738518   2.314295   3.285378   2.836655
    46  H    2.536887   3.481779   2.429866   2.539957   2.685838
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159836   0.000000
    23  C    1.527747   1.087796   0.000000
    24  H    2.185491   1.758907   1.081354   0.000000
    25  O    2.818624   3.651146   2.991214   2.346017   0.000000
    26  C    1.544022   2.806571   2.533330   2.786583   2.395486
    27  H    2.145026   2.962391   2.654995   3.669687   4.902503
    28  N    2.540879   4.022530   3.834698   4.229166   3.560319
    29  C    2.590096   3.719317   3.254765   2.979369   1.308704
    30  O    3.680352   4.826350   4.445377   4.152359   2.203292
    31  H    3.762905   4.544403   3.904363   3.147569   0.960253
    32  H    2.152050   1.754691   1.085325   1.753391   3.786343
    33  O    4.525174   5.222776   5.535217   6.250605   6.273656
    34  O    4.616191   4.970193   5.213545   5.242750   4.365234
    35  Cl   5.206395   7.025429   6.600359   6.765599   5.193771
    36  H    5.112999   5.241453   5.647554   5.781778   5.187387
    37  H    4.934758   5.267467   5.743840   6.507150   6.798176
    38  H    5.119090   5.845541   6.150021   6.757920   6.508689
    39  H    4.941387   5.074882   5.322155   5.170927   4.210005
    40  H    7.465277   8.948041   8.758793   8.907436   7.294138
    41  H    8.112684   8.959363   9.055218   9.074115   7.592812
    42  O    7.939418   8.661115   8.929558   9.222284   8.258778
    43  H    7.854493   8.479337   8.821738   9.211893   8.478724
    44  H    2.151588   2.452760   2.602225   2.836789   2.852629
    45  H    2.662111   4.519047   4.137662   4.569632   3.819251
    46  H    2.861726   4.037136   4.065890   4.644008   4.385921
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.470859   0.000000
    28  N    1.470406   3.909978   0.000000
    29  C    1.520863   4.707062   2.396178   0.000000
    30  O    2.394040   5.725210   2.664622   1.207155   0.000000
    31  H    3.226485   5.835314   4.234095   1.865533   2.278326
    32  H    3.473183   2.420983   4.655009   4.189470   5.392119
    33  O    3.911940   4.750843   2.929516   5.149954   5.331647
    34  O    3.136350   6.240787   2.937249   3.256591   2.904788
    35  Cl   4.258976   6.444190   3.150357   4.125521   3.516738
    36  H    3.738180   6.517244   3.450021   4.102575   3.844906
    37  H    4.434341   4.960331   3.675795   5.742335   6.004521
    38  H    4.255975   5.596602   3.148195   5.296601   5.265371
    39  H    3.484781   6.715884   3.610057   3.291903   2.906231
    40  H    6.241125   8.686845   5.021258   6.107591   5.203564
    41  H    6.626754   9.581091   5.740070   6.423504   5.451756
    42  O    6.628392   8.943212   5.531372   6.979370   6.325454
    43  H    6.646852   8.660066   5.539328   7.197222   6.685579
    44  H    1.088118   3.860347   2.061380   2.080044   2.824344
    45  H    2.050938   3.784163   1.009587   2.789419   3.048983
    46  H    2.057959   3.758298   1.015786   3.271565   3.579781
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.653591   0.000000
    33  O    7.007657   6.199817   0.000000
    34  O    4.709169   6.270297   3.888000   0.000000
    35  Cl   5.384982   7.318398   4.885418   4.574233   0.000000
    36  H    5.589026   6.678700   3.627033   0.953995   5.189588
    37  H    7.567634   6.367445   0.952300   4.285952   5.825794
    38  H    7.150795   6.903529   0.957432   3.550522   4.637916
    39  H    4.424074   6.405003   4.790118   0.954163   5.169455
    40  H    7.371248   9.604184   5.649593   5.071898   2.751296
    41  H    7.609267  10.065865   5.985683   4.096286   4.890270
    42  O    8.549241   9.861839   4.555606   4.289743   5.352951
    43  H    8.864959   9.710716   4.061150   4.483374   5.727518
    44  H    3.641428   3.641429   3.785279   2.635370   4.986234
    45  H    4.461682   4.797418   3.359565   3.865318   2.719130
    46  H    5.122565   4.831137   1.956993   3.078450   3.747156
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.855824   0.000000
    38  H    3.217086   1.530020   0.000000
    39  H    1.536743   5.127828   4.486369   0.000000
    40  H    5.395393   6.474212   4.969176   5.658195   0.000000
    41  H    4.129865   6.526059   5.122937   4.408911   3.014133
    42  O    3.894801   4.914179   3.599033   4.944465   3.717292
    43  H    3.950849   4.290411   3.121886   5.212580   4.372757
    44  H    3.084749   4.120288   4.097311   2.904092   6.613421
    45  H    4.401771   4.182258   3.633893   4.524267   4.974046
    46  H    3.312451   2.676125   2.333849   3.873375   5.291079
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.447197   0.000000
    43  H    3.380411   0.960525   0.000000
    44  H    6.526346   6.417602   6.380698   0.000000
    45  H    6.205696   6.022132   6.045451   2.901882   0.000000
    46  H    5.874823   5.237564   5.076703   2.279135   1.627293
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.81D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.012004   -0.136371   -0.753457
      2          6           0       -3.880579   -0.557598    0.456862
      3          6           0       -4.906044    0.494179    0.864204
      4          1           0       -4.445615    1.410140    1.217368
      5          1           0       -5.511147    0.100304    1.673781
      6          1           0       -5.569903    0.743770    0.041438
      7          6           0       -4.586039   -1.876142    0.149271
      8          1           0       -3.905762   -2.672765   -0.135085
      9          1           0       -5.303314   -1.747485   -0.657077
     10          1           0       -5.124478   -2.214712    1.027938
     11          6           0       -2.510386    1.283509   -0.624990
     12          8           0       -1.423152    1.564330   -0.176016
     13          7           0       -1.840572   -1.027790   -0.889116
     14          1           0       -2.037311   -1.912601   -0.449329
     15          1           0       -1.676048   -1.225843   -1.864259
     16         29           0       -0.104091   -0.334648   -0.080729
     17          1           0        4.326958   -0.539367    1.287769
     18          1           0        3.417179    1.597288    2.127336
     19          1           0        3.925285    2.415150    0.654007
     20          6           0        4.143276    1.585298    1.322310
     21          6           0        4.171343    0.259405    0.565494
     22          1           0        5.231508    1.096762   -1.119669
     23          6           0        5.339262    0.271425   -0.419307
     24          1           0        5.417045   -0.647110   -0.984612
     25          8           0        3.650947   -2.174534   -0.757297
     26          6           0        2.834183   -0.003104   -0.160519
     27          1           0        5.117621    1.765884    1.763917
     28          7           0        1.637380    0.446745    0.565699
     29          6           0        2.580187   -1.449793   -0.554982
     30          8           0        1.466505   -1.893241   -0.697423
     31          1           0        3.395473   -3.059251   -1.029500
     32          1           0        6.270782    0.414911    0.118849
     33          8           0        0.771034    3.245140    0.543471
     34          8           0        0.406619    0.418491   -2.101108
     35         17           0       -0.600038   -1.191839    2.060272
     36          1           0        0.162487    1.275817   -2.440956
     37          1           0        1.038111    4.043001    0.097420
     38          1           0       -0.111906    3.043014    0.233248
     39          1           0        0.621741   -0.132566   -2.849764
     40          1           0       -3.195716   -0.708384    1.286735
     41          1           0       -3.620560   -0.179833   -1.650124
     42          8           0       -3.361526    2.178315   -1.049445
     43          1           0       -3.013997    3.063951   -0.917231
     44          1           0        2.843001    0.539256   -1.103794
     45          1           0        1.693712    0.170758    1.535195
     46          1           0        1.573885    1.460425    0.550064
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4682018      0.1592323      0.1442268
 Leave Link  202 at Sat Jun 12 00:31:52 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2617.5368655943 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3089
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     217
 GePol: Fraction of low-weight points (<1% of avg)   =       7.02%
 GePol: Cavity surface area                          =    409.388 Ang**2
 GePol: Cavity volume                                =    452.985 Ang**3
 Leave Link  301 at Sat Jun 12 00:31:52 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.43D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   667   673   673   673   674 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Sat Jun 12 00:31:55 2021, MaxMem=  4294967296 cpu:        41.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jun 12 00:31:55 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29577.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999900   -0.013942   -0.000176   -0.002321 Ang=  -1.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999363    0.035006    0.002014    0.006711 Ang=   4.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.85D-01
 Max alpha theta= 11.654 degrees.
 Max  beta theta= 11.658 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Leave Link  401 at Sat Jun 12 00:31:58 2021, MaxMem=  4294967296 cpu:        49.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28625763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3080.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.32D-15 for   2103    378.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   3085.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.70D-10 for   1816   1803.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.89D-15 for    311.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.09D-15 for   1990    635.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    615.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.08D-16 for   3061    776.
 E= -3057.96103191665    
 DIIS: error= 1.16D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96103191665     IErMin= 1 ErrMin= 1.16D-03
 ErrMax= 1.16D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-03 BMatP= 5.44D-03
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   324.636 Goal=   None    Shift=    0.000
 Gap=   324.795 Goal=   None    Shift=    0.000
 GapD=  324.636 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.91D-03 MaxDP=7.30D-01              OVMax= 9.25D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.19D-03    CP:  1.05D+00
 E= -3057.96242346325     Delta-E=       -0.001391546599 Rises=F Damp=F
 DIIS: error= 3.68D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96242346325     IErMin= 2 ErrMin= 3.68D-04
 ErrMax= 3.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 5.44D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03
 Coeff-Com:  0.191D+00 0.809D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.191D+00 0.809D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=5.08D-02 DE=-1.39D-03 OVMax= 3.39D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.42D-04    CP:  1.05D+00  1.03D+00
 E= -3057.96251562832     Delta-E=       -0.000092165074 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96251562832     IErMin= 3 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 8.87D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03
 Coeff-Com: -0.245D-01 0.409D+00 0.615D+00
 Coeff-En:   0.000D+00 0.292D+00 0.708D+00
 Coeff:     -0.244D-01 0.409D+00 0.616D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=3.49D-02 DE=-9.22D-05 OVMax= 1.47D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.06D-05    CP:  1.05D+00  1.06D+00  6.80D-01
 E= -3057.96259086759     Delta-E=       -0.000075239266 Rises=F Damp=F
 DIIS: error= 2.84D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96259086759     IErMin= 4 ErrMin= 2.84D-05
 ErrMax= 2.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-06 BMatP= 4.37D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-01 0.122D+00 0.210D+00 0.680D+00
 Coeff:     -0.117D-01 0.122D+00 0.210D+00 0.680D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.45D-06 MaxDP=7.46D-04 DE=-7.52D-05 OVMax= 2.03D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.38D-06    CP:  1.05D+00  1.06D+00  6.81D-01  1.01D+00
 E= -3057.96259175000     Delta-E=       -0.000000882413 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96259175000     IErMin= 5 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 5.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-02-0.702D-02 0.395D-02 0.308D+00 0.697D+00
 Coeff:     -0.149D-02-0.702D-02 0.395D-02 0.308D+00 0.697D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=6.23D-04 DE=-8.82D-07 OVMax= 1.10D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.70D-06    CP:  1.05D+00  1.06D+00  6.82D-01  1.06D+00  1.05D+00
 E= -3057.96259194747     Delta-E=       -0.000000197463 Rises=F Damp=F
 DIIS: error= 8.56D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96259194747     IErMin= 6 ErrMin= 8.56D-06
 ErrMax= 8.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.636D-03-0.183D-01-0.225D-01 0.755D-01 0.357D+00 0.608D+00
 Coeff:      0.636D-03-0.183D-01-0.225D-01 0.755D-01 0.357D+00 0.608D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.13D-04 DE=-1.97D-07 OVMax= 4.44D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.32D-07    CP:  1.05D+00  1.06D+00  6.84D-01  1.08D+00  1.07D+00
                    CP:  1.03D+00
 E= -3057.96259198172     Delta-E=       -0.000000034252 Rises=F Damp=F
 DIIS: error= 2.87D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96259198172     IErMin= 7 ErrMin= 2.87D-06
 ErrMax= 2.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 1.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-03-0.643D-02-0.884D-02-0.114D-02 0.697D-01 0.225D+00
 Coeff-Com:  0.722D+00
 Coeff:      0.377D-03-0.643D-02-0.884D-02-0.114D-02 0.697D-01 0.225D+00
 Coeff:      0.722D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.80D-07 MaxDP=1.28D-04 DE=-3.43D-08 OVMax= 4.29D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.31D-07    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.09D+00
                    CP:  1.08D+00  1.25D+00
 E= -3057.96259198863     Delta-E=       -0.000000006916 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96259198863     IErMin= 8 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-09 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-04 0.510D-03 0.266D-03-0.160D-01-0.366D-01-0.817D-02
 Coeff-Com:  0.391D+00 0.669D+00
 Coeff:      0.567D-04 0.510D-03 0.266D-03-0.160D-01-0.366D-01-0.817D-02
 Coeff:      0.391D+00 0.669D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=3.54D-05 DE=-6.92D-09 OVMax= 4.30D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.55D-07    CP:  1.05D+00  1.06D+00  6.84D-01  1.08D+00  1.09D+00
                    CP:  1.13D+00  1.33D+00  1.09D+00
 E= -3057.96259199412     Delta-E=       -0.000000005485 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96259199412     IErMin= 9 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-09 BMatP= 7.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.222D-02 0.299D-02-0.336D-02-0.320D-01-0.744D-01
 Coeff-Com: -0.175D+00 0.216D+00 0.106D+01
 Coeff:     -0.105D-03 0.222D-02 0.299D-02-0.336D-02-0.320D-01-0.744D-01
 Coeff:     -0.175D+00 0.216D+00 0.106D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.24D-07 MaxDP=2.69D-05 DE=-5.49D-09 OVMax= 6.39D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.41D-07    CP:  1.05D+00  1.06D+00  6.84D-01  1.08D+00  1.09D+00
                    CP:  1.15D+00  1.42D+00  1.23D+00  1.41D+00
 E= -3057.96259200070     Delta-E=       -0.000000006587 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96259200070     IErMin=10 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 3.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.759D-04 0.129D-03 0.465D-03 0.126D-01 0.229D-01-0.179D-02
 Coeff-Com: -0.368D+00-0.496D+00 0.465D-01 0.178D+01
 Coeff:     -0.759D-04 0.129D-03 0.465D-03 0.126D-01 0.229D-01-0.179D-02
 Coeff:     -0.368D+00-0.496D+00 0.465D-01 0.178D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.12D-07 MaxDP=1.25D-04 DE=-6.59D-09 OVMax= 1.25D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.57D-07    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.09D+00
                    CP:  1.16D+00  1.47D+00  1.64D+00  2.01D+00  2.61D+00
 E= -3057.96259201088     Delta-E=       -0.000000010175 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96259201088     IErMin=11 ErrMin= 1.28D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 2.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.980D-04-0.284D-02-0.378D-02 0.102D-01 0.534D-01 0.899D-01
 Coeff-Com:  0.592D-01-0.616D+00-0.109D+01 0.896D+00 0.160D+01
 Coeff:      0.980D-04-0.284D-02-0.378D-02 0.102D-01 0.534D-01 0.899D-01
 Coeff:      0.592D-01-0.616D+00-0.109D+01 0.896D+00 0.160D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.12D-07 MaxDP=1.40D-04 DE=-1.02D-08 OVMax= 1.82D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.08D+00
                    CP:  1.15D+00  1.50D+00  1.90D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00
 E= -3057.96259201944     Delta-E=       -0.000000008563 Rises=F Damp=F
 DIIS: error= 5.61D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96259201944     IErMin=12 ErrMin= 5.61D-07
 ErrMax= 5.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 1.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-04-0.944D-04-0.221D-03-0.437D-02-0.609D-02-0.209D-02
 Coeff-Com:  0.156D+00 0.710D-01 0.839D-01-0.641D+00-0.348D-02 0.135D+01
 Coeff:      0.281D-04-0.944D-04-0.221D-03-0.437D-02-0.609D-02-0.209D-02
 Coeff:      0.156D+00 0.710D-01 0.839D-01-0.641D+00-0.348D-02 0.135D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=4.78D-05 DE=-8.56D-09 OVMax= 7.74D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.08D+00
                    CP:  1.14D+00  1.48D+00  1.85D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.38D+00
 E= -3057.96259202091     Delta-E=       -0.000000001463 Rises=F Damp=F
 DIIS: error= 2.77D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96259202091     IErMin=13 ErrMin= 2.77D-07
 ErrMax= 2.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-11 BMatP= 3.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-04 0.618D-03 0.823D-03-0.334D-02-0.139D-01-0.205D-01
 Coeff-Com:  0.181D-01 0.165D+00 0.251D+00-0.325D+00-0.413D+00 0.331D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.137D-04 0.618D-03 0.823D-03-0.334D-02-0.139D-01-0.205D-01
 Coeff:      0.181D-01 0.165D+00 0.251D+00-0.325D+00-0.413D+00 0.331D+00
 Coeff:      0.101D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.13D-08 MaxDP=2.59D-05 DE=-1.46D-09 OVMax= 2.67D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.74D-08    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.08D+00
                    CP:  1.14D+00  1.49D+00  1.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.55D+00  1.32D+00
 E= -3057.96259202091     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96259202091     IErMin=14 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 7.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04 0.226D-03 0.326D-03-0.391D-03-0.340D-02-0.704D-02
 Coeff-Com: -0.178D-01 0.375D-01 0.667D-01 0.722D-02-0.132D+00-0.126D+00
 Coeff-Com:  0.315D+00 0.860D+00
 Coeff:     -0.102D-04 0.226D-03 0.326D-03-0.391D-03-0.340D-02-0.704D-02
 Coeff:     -0.178D-01 0.375D-01 0.667D-01 0.722D-02-0.132D+00-0.126D+00
 Coeff:      0.315D+00 0.860D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.08D-08 MaxDP=9.37D-06 DE=-9.09D-13 OVMax= 5.86D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.08D+00
                    CP:  1.14D+00  1.49D+00  1.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.59D+00  1.48D+00  1.12D+00
 E= -3057.96259202123     Delta-E=       -0.000000000327 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96259202123     IErMin=15 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 3.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-05-0.194D-03-0.253D-03 0.111D-02 0.481D-02 0.594D-02
 Coeff-Com: -0.782D-02-0.613D-01-0.793D-01 0.121D+00 0.138D+00-0.143D+00
 Coeff-Com: -0.338D+00 0.108D+00 0.125D+01
 Coeff:      0.370D-05-0.194D-03-0.253D-03 0.111D-02 0.481D-02 0.594D-02
 Coeff:     -0.782D-02-0.613D-01-0.793D-01 0.121D+00 0.138D+00-0.143D+00
 Coeff:     -0.338D+00 0.108D+00 0.125D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.14D-08 MaxDP=3.42D-06 DE=-3.27D-10 OVMax= 4.81D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.08D+00
                    CP:  1.14D+00  1.49D+00  1.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.59D+00  1.57D+00  1.26D+00  1.59D+00
 E= -3057.96259202115     Delta-E=        0.000000000081 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -3057.96259202123     IErMin=16 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 2.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.655D-05-0.183D-03-0.260D-03 0.451D-03 0.324D-02 0.614D-02
 Coeff-Com:  0.100D-01-0.349D-01-0.663D-01 0.232D-01 0.122D+00 0.485D-01
 Coeff-Com: -0.325D+00-0.511D+00 0.529D+00 0.119D+01
 Coeff:      0.655D-05-0.183D-03-0.260D-03 0.451D-03 0.324D-02 0.614D-02
 Coeff:      0.100D-01-0.349D-01-0.663D-01 0.232D-01 0.122D+00 0.485D-01
 Coeff:     -0.325D+00-0.511D+00 0.529D+00 0.119D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=1.99D-06 DE= 8.09D-11 OVMax= 5.66D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.45D-09    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.08D+00
                    CP:  1.14D+00  1.49D+00  1.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.61D+00  1.59D+00  1.37D+00  2.19D+00
                    CP:  2.01D+00
 E= -3057.96259202109     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -3057.96259202123     IErMin=17 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.691D-06 0.117D-03 0.130D-03-0.106D-02-0.399D-02-0.235D-02
 Coeff-Com:  0.124D-01 0.582D-01 0.441D-01-0.130D+00-0.959D-01 0.238D+00
 Coeff-Com:  0.221D+00-0.512D+00-0.133D+01 0.612D+00 0.189D+01
 Coeff:      0.691D-06 0.117D-03 0.130D-03-0.106D-02-0.399D-02-0.235D-02
 Coeff:      0.124D-01 0.582D-01 0.441D-01-0.130D+00-0.959D-01 0.238D+00
 Coeff:      0.221D+00-0.512D+00-0.133D+01 0.612D+00 0.189D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.05D-08 MaxDP=8.26D-06 DE= 6.09D-11 OVMax= 1.19D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.02D-08    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.08D+00
                    CP:  1.14D+00  1.49D+00  1.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.65D+00  1.56D+00  1.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -3057.96259202127     Delta-E=       -0.000000000183 Rises=F Damp=F
 DIIS: error= 4.84D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96259202127     IErMin=18 ErrMin= 4.84D-08
 ErrMax= 4.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-05 0.156D-03 0.204D-03-0.711D-03-0.356D-02-0.445D-02
 Coeff-Com:  0.112D-02 0.421D-01 0.612D-01-0.719D-01-0.109D+00 0.734D-01
 Coeff-Com:  0.252D+00 0.684D-01-0.774D+00-0.452D+00 0.758D+00 0.116D+01
 Coeff:     -0.364D-05 0.156D-03 0.204D-03-0.711D-03-0.356D-02-0.445D-02
 Coeff:      0.112D-02 0.421D-01 0.612D-01-0.719D-01-0.109D+00 0.734D-01
 Coeff:      0.252D+00 0.684D-01-0.774D+00-0.452D+00 0.758D+00 0.116D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.25D-08 MaxDP=5.91D-06 DE=-1.83D-10 OVMax= 7.75D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.09D+00
                    CP:  1.14D+00  1.49D+00  1.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.66D+00  1.56D+00  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.15D+00
 E= -3057.96259202123     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3057.96259202127     IErMin=19 ErrMin= 1.42D-08
 ErrMax= 1.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-13 BMatP= 3.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-05 0.166D-04 0.281D-04 0.741D-04-0.154D-04-0.745D-03
 Coeff-Com: -0.292D-02-0.454D-02 0.889D-02 0.133D-01-0.749D-02-0.433D-01
 Coeff-Com:  0.136D-01 0.159D+00 0.137D+00-0.318D+00-0.288D+00 0.361D+00
 Coeff-Com:  0.972D+00
 Coeff:     -0.136D-05 0.166D-04 0.281D-04 0.741D-04-0.154D-04-0.745D-03
 Coeff:     -0.292D-02-0.454D-02 0.889D-02 0.133D-01-0.749D-02-0.433D-01
 Coeff:      0.136D-01 0.159D+00 0.137D+00-0.318D+00-0.288D+00 0.361D+00
 Coeff:      0.972D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.15D-06 DE= 4.18D-11 OVMax= 2.62D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.08D-09    CP:  1.05D+00  1.06D+00  6.85D-01  1.08D+00  1.09D+00
                    CP:  1.14D+00  1.49D+00  1.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00  1.56D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.54D+00  1.33D+00
 E= -3057.96259202128     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 4.10D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3057.96259202128     IErMin=20 ErrMin= 4.10D-09
 ErrMax= 4.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 6.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.356D-06-0.262D-04-0.323D-04 0.157D-03 0.685D-03 0.697D-03
 Coeff-Com: -0.105D-02-0.935D-02-0.101D-01 0.181D-01 0.192D-01-0.263D-01
 Coeff-Com: -0.437D-01 0.293D-01 0.189D+00 0.155D-02-0.222D+00-0.143D+00
 Coeff-Com:  0.255D+00 0.943D+00
 Coeff:      0.356D-06-0.262D-04-0.323D-04 0.157D-03 0.685D-03 0.697D-03
 Coeff:     -0.105D-02-0.935D-02-0.101D-01 0.181D-01 0.192D-01-0.263D-01
 Coeff:     -0.437D-01 0.293D-01 0.189D+00 0.155D-02-0.222D+00-0.143D+00
 Coeff:      0.255D+00 0.943D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.62D-09 MaxDP=7.16D-07 DE=-5.09D-11 OVMax= 5.90D-07

 Error on total polarization charges =  0.01655
 SCF Done:  E(UBHandHLYP) =  -3057.96259202     A.U. after   20 cycles
            NFock= 20  Conv=0.36D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053154310320D+03 PE=-1.247123697150D+04 EE= 3.742583203560D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Sat Jun 12 00:45:37 2021, MaxMem=  4294967296 cpu:     13044.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.11359621D+03


 **** Warning!!: The largest beta MO coefficient is  0.11274536D+03

 Leave Link  801 at Sat Jun 12 00:45:37 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Sat Jun 12 00:45:39 2021, MaxMem=  4294967296 cpu:        30.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jun 12 00:45:39 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     241
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jun 12 01:07:14 2021, MaxMem=  4294967296 cpu:     20669.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.38D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.49D+01 5.52D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.01D-01 9.34D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.11D-03 4.89D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 2.95D-05 6.03D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.74D-07 3.84D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.34D-09 2.71D-06.
     39 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.01D-11 2.14D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.96D-13 2.26D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.01D-15 3.96D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   989 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.72 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jun 12 03:18:07 2021, MaxMem=  4294967296 cpu:    125627.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     241
 Leave Link  701 at Sat Jun 12 03:18:32 2021, MaxMem=  4294967296 cpu:       391.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jun 12 03:18:32 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jun 12 03:31:56 2021, MaxMem=  4294967296 cpu:     12848.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-6.18176862D-02 1.81721315D+00-5.38129127D+00
 Polarizability= 2.63422367D+02 5.23988995D+00 2.32477420D+02
                 4.65484030D-01-1.06830608D+00 2.17249449D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000113430    0.000091245    0.000133162
      2        6           0.000096082   -0.000146512    0.000146367
      3        6           0.000032019    0.000016122   -0.000084604
      4        1          -0.000035505   -0.000019805    0.000029317
      5        1           0.000014797   -0.000029920    0.000007537
      6        1           0.000002493   -0.000005303    0.000028088
      7        6          -0.000003712   -0.000029858   -0.000074763
      8        1           0.000008065    0.000086618    0.000040806
      9        1           0.000041200    0.000009692   -0.000015903
     10        1           0.000023815    0.000008073   -0.000000179
     11        6          -0.000079714    0.000046801    0.000091322
     12        8           0.000303181    0.000048898   -0.000271758
     13        7           0.000083502   -0.000549342    0.000302134
     14        1           0.000093033    0.000227348   -0.000205890
     15        1           0.000045495   -0.000019868    0.000216209
     16       29          -0.000129159    0.000305785   -0.000216125
     17        1           0.000004833    0.000050745   -0.000028223
     18        1          -0.000000588   -0.000023368    0.000004492
     19        1          -0.000017375    0.000033461    0.000009737
     20        6          -0.000012913   -0.000009048    0.000004556
     21        6          -0.000018331   -0.000056614    0.000001891
     22        1          -0.000006308   -0.000000588    0.000025931
     23        6           0.000015406    0.000011187    0.000006221
     24        1           0.000015857    0.000060024   -0.000013765
     25        8          -0.000105457   -0.000083138   -0.000045531
     26        6          -0.000006623   -0.000004946   -0.000071045
     27        1          -0.000012267    0.000016864   -0.000001129
     28        7           0.000011732   -0.000003063   -0.000046432
     29        6           0.000041266    0.000124856    0.000042606
     30        8           0.000180788   -0.000171783   -0.000142265
     31        1          -0.000010548   -0.000076527   -0.000050955
     32        1           0.000008139    0.000023261   -0.000003125
     33        8           0.000295271    0.000033726   -0.000110113
     34        8          -0.000183845    0.000105064    0.000020164
     35       17          -0.000517298    0.000052516    0.000303066
     36        1           0.000062677   -0.000028818    0.000084018
     37        1          -0.000027982    0.000012662    0.000007460
     38        1          -0.000246266   -0.000069595    0.000014811
     39        1          -0.000276235   -0.000139800   -0.000124683
     40        1           0.000300861   -0.000014886   -0.000122416
     41        1           0.000046141    0.000111914   -0.000133807
     42        8          -0.000103784    0.000003787    0.000063140
     43        1          -0.000055680    0.000053881   -0.000026994
     44        1           0.000000057    0.000052144    0.000085420
     45        1           0.000075725   -0.000149347    0.000009861
     46        1          -0.000066272    0.000045456    0.000111388
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000549342 RMS     0.000122890
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jun 12 03:31:56 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001055356 RMS     0.000177842
 Search for a local minimum.
 Step number   4 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17784D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00033   0.00073   0.00085   0.00141   0.00166
     Eigenvalues ---    0.00176   0.00194   0.00217   0.00227   0.00268
     Eigenvalues ---    0.00304   0.00331   0.00339   0.00397   0.00433
     Eigenvalues ---    0.00523   0.00667   0.00969   0.01112   0.01207
     Eigenvalues ---    0.01463   0.01639   0.01948   0.01989   0.01998
     Eigenvalues ---    0.02274   0.02416   0.02893   0.03125   0.03309
     Eigenvalues ---    0.03380   0.03649   0.03727   0.03940   0.03991
     Eigenvalues ---    0.04223   0.04398   0.04400   0.04539   0.04722
     Eigenvalues ---    0.04728   0.04736   0.04783   0.04845   0.04855
     Eigenvalues ---    0.04886   0.04946   0.04949   0.05064   0.05234
     Eigenvalues ---    0.05306   0.05335   0.05825   0.05850   0.06368
     Eigenvalues ---    0.06641   0.07171   0.07705   0.07921   0.08409
     Eigenvalues ---    0.09557   0.10441   0.10690   0.12385   0.12679
     Eigenvalues ---    0.12728   0.13107   0.13110   0.13524   0.13861
     Eigenvalues ---    0.14091   0.14461   0.14752   0.15021   0.15475
     Eigenvalues ---    0.15770   0.15899   0.16015   0.16441   0.16738
     Eigenvalues ---    0.17353   0.18257   0.19201   0.19448   0.19618
     Eigenvalues ---    0.20886   0.21044   0.24666   0.25318   0.25783
     Eigenvalues ---    0.26228   0.28857   0.29052   0.30729   0.31329
     Eigenvalues ---    0.32058   0.32379   0.32943   0.34279   0.34806
     Eigenvalues ---    0.34917   0.34969   0.35021   0.35220   0.35313
     Eigenvalues ---    0.35422   0.35489   0.35531   0.35542   0.35668
     Eigenvalues ---    0.35965   0.36199   0.36356   0.36377   0.36464
     Eigenvalues ---    0.37183   0.40490   0.45047   0.46914   0.47411
     Eigenvalues ---    0.47722   0.47900   0.49055   0.54613   0.55063
     Eigenvalues ---    0.55096   0.57229   0.57469   0.57973   0.66217
     Eigenvalues ---    0.86035   0.88727
 RFO step:  Lambda=-1.23451022D-04 EMin= 3.28993861D-04
 Quintic linear search produced a step of -0.07259.
 Iteration  1 RMS(Cart)=  0.02172451 RMS(Int)=  0.00016896
 Iteration  2 RMS(Cart)=  0.00024078 RMS(Int)=  0.00003807
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00003807
 ITry= 1 IFail=0 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92555   0.00019   0.00009  -0.00047  -0.00037   2.92518
    R2        2.85604  -0.00007   0.00005  -0.00027  -0.00022   2.85582
    R3        2.79353   0.00029   0.00012  -0.00027  -0.00013   2.79340
    R4        2.04950   0.00015  -0.00002   0.00054   0.00052   2.05002
    R5        2.88067   0.00002  -0.00003   0.00024   0.00021   2.88088
    R6        2.88506   0.00011   0.00001   0.00030   0.00031   2.88537
    R7        2.05317  -0.00029   0.00012  -0.00037  -0.00025   2.05292
    R8        2.04903   0.00004  -0.00003  -0.00003  -0.00006   2.04897
    R9        2.04990   0.00000   0.00001  -0.00004  -0.00003   2.04987
   R10        2.05272  -0.00002  -0.00001  -0.00001  -0.00002   2.05270
   R11        2.05124   0.00005  -0.00003   0.00017   0.00014   2.05138
   R12        2.05384   0.00004  -0.00001   0.00009   0.00008   2.05392
   R13        2.04981   0.00001   0.00000   0.00004   0.00004   2.04985
   R14        2.28533  -0.00023  -0.00004  -0.00020  -0.00026   2.28507
   R15        2.46772  -0.00015   0.00003  -0.00029  -0.00026   2.46746
   R16        3.81396   0.00015  -0.00002   0.00619   0.00616   3.82012
   R17        1.90385   0.00012   0.00005   0.00023   0.00028   1.90414
   R18        1.90591  -0.00022  -0.00003   0.00012   0.00009   1.90599
   R19        3.84934   0.00058  -0.00034  -0.00032  -0.00066   3.84869
   R20        3.80824  -0.00023  -0.00030   0.00036   0.00007   3.80831
   R21        4.18734   0.00013   0.00111   0.01221   0.01331   4.20066
   R22        4.45776   0.00018   0.00046   0.00291   0.00337   4.46113
   R23        2.05619   0.00002   0.00000   0.00023   0.00023   2.05642
   R24        2.04879   0.00001   0.00000  -0.00005  -0.00005   2.04873
   R25        2.05521  -0.00003   0.00000  -0.00009  -0.00009   2.05512
   R26        2.88550   0.00001   0.00001   0.00014   0.00014   2.88565
   R27        2.05013   0.00001   0.00000   0.00000  -0.00001   2.05013
   R28        2.88702  -0.00004   0.00000   0.00000   0.00001   2.88703
   R29        2.91778   0.00002   0.00014   0.00064   0.00078   2.91856
   R30        2.05564  -0.00002   0.00000  -0.00005  -0.00004   2.05559
   R31        2.04346   0.00005  -0.00002  -0.00019  -0.00021   2.04325
   R32        2.05097  -0.00001   0.00000  -0.00001  -0.00002   2.05095
   R33        2.47309   0.00002   0.00001  -0.00043  -0.00042   2.47267
   R34        1.81462  -0.00006  -0.00001  -0.00006  -0.00007   1.81454
   R35        2.77867  -0.00003  -0.00005   0.00004  -0.00001   2.77865
   R36        2.87401  -0.00014  -0.00011   0.00006  -0.00005   2.87396
   R37        2.05624  -0.00010  -0.00003  -0.00016  -0.00019   2.05606
   R38        1.90784  -0.00003   0.00000  -0.00013  -0.00013   1.90771
   R39        1.91956  -0.00007   0.00000  -0.00013  -0.00015   1.91941
   R40        2.28119   0.00012   0.00001   0.00036   0.00037   2.28156
   R41        1.79959  -0.00001   0.00000   0.00001   0.00001   1.79960
   R42        1.80928  -0.00008  -0.00001  -0.00050  -0.00054   1.80875
   R43        3.69818   0.00004  -0.00046   0.00389   0.00340   3.70158
   R44        1.80279   0.00001   0.00000  -0.00013  -0.00013   1.80266
   R45        1.80311   0.00007   0.00000  -0.00008  -0.00008   1.80302
   R46        1.81513  -0.00003  -0.00001  -0.00003  -0.00003   1.81510
    A1        1.95560   0.00003   0.00026   0.00105   0.00128   1.95688
    A2        1.93078   0.00081  -0.00030   0.00371   0.00339   1.93417
    A3        1.89721  -0.00035   0.00005  -0.00133  -0.00126   1.89595
    A4        1.88737  -0.00055   0.00062  -0.00392  -0.00322   1.88414
    A5        1.86937   0.00018  -0.00039   0.00112   0.00072   1.87009
    A6        1.92262  -0.00015  -0.00026  -0.00074  -0.00102   1.92160
    A7        1.98078  -0.00012   0.00051  -0.00249  -0.00198   1.97881
    A8        1.91423   0.00001  -0.00019   0.00046   0.00027   1.91450
    A9        1.85589   0.00012  -0.00019   0.00251   0.00231   1.85821
   A10        1.91653   0.00005   0.00001  -0.00005  -0.00004   1.91648
   A11        1.89198  -0.00002  -0.00019   0.00043   0.00024   1.89222
   A12        1.90212  -0.00003   0.00003  -0.00076  -0.00072   1.90140
   A13        1.96517  -0.00004   0.00002  -0.00025  -0.00023   1.96494
   A14        1.90091   0.00005  -0.00008   0.00048   0.00040   1.90132
   A15        1.94686   0.00002  -0.00002  -0.00011  -0.00013   1.94673
   A16        1.87603  -0.00001   0.00003   0.00000   0.00003   1.87606
   A17        1.88821   0.00001   0.00004   0.00000   0.00003   1.88825
   A18        1.88368  -0.00003   0.00001  -0.00011  -0.00010   1.88358
   A19        1.97906   0.00008  -0.00011   0.00080   0.00069   1.97976
   A20        1.93071   0.00002  -0.00015   0.00051   0.00035   1.93107
   A21        1.91319   0.00000   0.00008  -0.00050  -0.00042   1.91277
   A22        1.88192  -0.00002  -0.00001   0.00056   0.00055   1.88247
   A23        1.86944  -0.00005   0.00018  -0.00112  -0.00093   1.86851
   A24        1.88634  -0.00002   0.00001  -0.00033  -0.00032   1.88603
   A25        2.15089   0.00003   0.00032  -0.00118  -0.00080   2.15009
   A26        1.98209   0.00012  -0.00021   0.00148   0.00123   1.98332
   A27        2.15020  -0.00014  -0.00012  -0.00030  -0.00045   2.14976
   A28        2.54901   0.00001  -0.00073  -0.00197  -0.00275   2.54627
   A29        1.91218  -0.00011   0.00002   0.00083   0.00074   1.91292
   A30        1.91390  -0.00032   0.00027  -0.00239  -0.00214   1.91176
   A31        2.01964   0.00070   0.00044   0.00521   0.00577   2.02540
   A32        1.85610   0.00003  -0.00001  -0.00226  -0.00222   1.85388
   A33        1.86720  -0.00007  -0.00194   0.00988   0.00788   1.87508
   A34        1.88753  -0.00028   0.00112  -0.01173  -0.01063   1.87690
   A35        1.52106   0.00042   0.00005   0.00275   0.00279   1.52386
   A36        1.62814   0.00065  -0.00099   0.00747   0.00648   1.63462
   A37        1.53230  -0.00040   0.00034  -0.00424  -0.00390   1.52840
   A38        1.60225  -0.00066   0.00056  -0.00587  -0.00532   1.59693
   A39        1.88978  -0.00001   0.00001  -0.00012  -0.00011   1.88966
   A40        1.97136   0.00005   0.00004   0.00103   0.00107   1.97243
   A41        1.87276  -0.00001   0.00000  -0.00010  -0.00010   1.87266
   A42        1.94087  -0.00002  -0.00001  -0.00059  -0.00060   1.94027
   A43        1.87878   0.00001   0.00000   0.00002   0.00002   1.87880
   A44        1.90687  -0.00003  -0.00003  -0.00026  -0.00030   1.90657
   A45        1.88711   0.00000  -0.00002   0.00057   0.00056   1.88767
   A46        1.90111  -0.00001   0.00002  -0.00020  -0.00018   1.90092
   A47        1.88722  -0.00004   0.00002  -0.00086  -0.00084   1.88638
   A48        1.90362   0.00000  -0.00004  -0.00089  -0.00093   1.90269
   A49        1.94418   0.00010  -0.00002  -0.00023  -0.00025   1.94393
   A50        1.93937  -0.00005   0.00005   0.00158   0.00163   1.94101
   A51        1.92332   0.00000  -0.00003   0.00000  -0.00003   1.92329
   A52        1.96632  -0.00004   0.00002   0.00043   0.00045   1.96677
   A53        1.91511   0.00000  -0.00002  -0.00063  -0.00065   1.91446
   A54        1.89128   0.00003   0.00000   0.00028   0.00028   1.89156
   A55        1.87964   0.00000   0.00000  -0.00012  -0.00012   1.87952
   A56        1.88576   0.00001   0.00003   0.00003   0.00006   1.88582
   A57        1.91385  -0.00001   0.00001   0.00026   0.00027   1.91413
   A58        2.00494   0.00011  -0.00001  -0.00108  -0.00109   2.00385
   A59        2.01342   0.00004  -0.00017  -0.00039  -0.00055   2.01287
   A60        1.89216   0.00004  -0.00004  -0.00033  -0.00036   1.89179
   A61        1.85791  -0.00008   0.00006   0.00193   0.00199   1.85990
   A62        1.85694  -0.00002   0.00008   0.00053   0.00061   1.85755
   A63        1.82414  -0.00012   0.00010  -0.00057  -0.00048   1.82366
   A64        2.01120  -0.00017  -0.00016   0.00176   0.00160   2.01280
   A65        1.82374  -0.00010  -0.00007  -0.00280  -0.00287   1.82087
   A66        1.90497   0.00004   0.00018   0.00080   0.00099   1.90596
   A67        1.92328   0.00014   0.00009   0.00079   0.00088   1.92416
   A68        1.92685   0.00006   0.00000  -0.00066  -0.00067   1.92617
   A69        1.86614   0.00004  -0.00003  -0.00008  -0.00011   1.86603
   A70        2.01554  -0.00015  -0.00020  -0.00057  -0.00076   2.01478
   A71        2.13312   0.00029  -0.00001  -0.00019  -0.00019   2.13293
   A72        2.13426  -0.00015   0.00020   0.00069   0.00089   2.13514
   A73        1.85849  -0.00006   0.00003   0.00004   0.00008   1.85857
   A74        2.27916  -0.00017   0.00057  -0.00711  -0.00653   2.27263
   A75        1.75879   0.00016  -0.00012   0.00187   0.00169   1.76048
   A76        2.17886  -0.00024   0.00008  -0.00128  -0.00150   2.17735
   A77        2.17861   0.00035   0.00058   0.01428   0.01455   2.19316
   A78        1.87255  -0.00005  -0.00009   0.00036  -0.00006   1.87249
   A79        2.53137   0.00025   0.00008  -0.00225  -0.00221   2.52916
   A80        1.92968  -0.00010   0.00000  -0.00048  -0.00049   1.92920
   A81        2.78124  -0.00026  -0.00015   0.00112   0.00096   2.78220
   A82        3.23039  -0.00001  -0.00043   0.00159   0.00116   3.23155
   A83        3.13455  -0.00106   0.00090  -0.01011  -0.00922   3.12533
   A84        3.15890   0.00034  -0.00073   0.00296   0.00219   3.16109
   A85        3.17210   0.00014  -0.00153   0.00087  -0.00065   3.17144
    D1        0.79171   0.00003  -0.00114   0.01049   0.00932   0.80103
    D2        2.94229   0.00002  -0.00091   0.00900   0.00806   2.95036
    D3       -1.28668   0.00005  -0.00107   0.00974   0.00864  -1.27804
    D4        2.89922  -0.00008  -0.00037   0.00878   0.00844   2.90766
    D5       -1.23339  -0.00009  -0.00014   0.00729   0.00718  -1.22621
    D6        0.82083  -0.00006  -0.00031   0.00803   0.00776   0.82859
    D7       -1.27082   0.00001  -0.00085   0.00933   0.00848  -1.26234
    D8        0.87976   0.00000  -0.00062   0.00783   0.00722   0.88698
    D9        2.93398   0.00003  -0.00078   0.00857   0.00779   2.94177
   D10        1.66327   0.00045   0.00266   0.00258   0.00522   1.66849
   D11       -1.48216   0.00036   0.00251   0.00034   0.00284  -1.47932
   D12       -0.46919  -0.00022   0.00244  -0.00007   0.00236  -0.46684
   D13        2.66856  -0.00031   0.00228  -0.00231  -0.00002   2.66854
   D14       -2.54092   0.00015   0.00263   0.00227   0.00488  -2.53604
   D15        0.59683   0.00006   0.00247   0.00003   0.00250   0.59933
   D16        0.41306   0.00009  -0.00969   0.02351   0.01383   0.42689
   D17        2.44402  -0.00012  -0.00953   0.01989   0.01035   2.45437
   D18       -1.69894  -0.00023  -0.00748   0.00621  -0.00127  -1.70021
   D19        2.56068   0.00028  -0.00914   0.02458   0.01543   2.57611
   D20       -1.69155   0.00007  -0.00898   0.02096   0.01195  -1.67959
   D21        0.44868  -0.00004  -0.00693   0.00728   0.00033   0.44901
   D22       -1.68495   0.00011  -0.00940   0.02326   0.01388  -1.67108
   D23        0.34601  -0.00011  -0.00924   0.01964   0.01040   0.35641
   D24        2.48624  -0.00022  -0.00718   0.00596  -0.00123   2.48501
   D25       -1.12302  -0.00004   0.00001  -0.00176  -0.00175  -1.12476
   D26        3.08108  -0.00003   0.00001  -0.00192  -0.00191   3.07917
   D27        1.00378  -0.00004   0.00006  -0.00203  -0.00196   1.00182
   D28        3.01084   0.00000  -0.00012  -0.00054  -0.00066   3.01019
   D29        0.93175   0.00001  -0.00012  -0.00070  -0.00082   0.93093
   D30       -1.14554   0.00000  -0.00006  -0.00081  -0.00087  -1.14642
   D31        0.93457   0.00002  -0.00005   0.00015   0.00010   0.93467
   D32       -1.14452   0.00003  -0.00005  -0.00001  -0.00006  -1.14458
   D33        3.06136   0.00002   0.00001  -0.00012  -0.00011   3.06125
   D34        0.96736   0.00011  -0.00121   0.01252   0.01131   0.97867
   D35       -1.14929   0.00007  -0.00101   0.01085   0.00984  -1.13945
   D36        3.05543   0.00010  -0.00098   0.01127   0.01028   3.06571
   D37       -3.12783   0.00000  -0.00068   0.00964   0.00896  -3.11887
   D38        1.03870  -0.00004  -0.00049   0.00798   0.00749   1.04619
   D39       -1.03976  -0.00002  -0.00046   0.00839   0.00793  -1.03183
   D40       -1.05780  -0.00002  -0.00089   0.00968   0.00879  -1.04901
   D41        3.10873  -0.00006  -0.00069   0.00802   0.00733   3.11606
   D42        1.03027  -0.00003  -0.00067   0.00843   0.00777   1.03803
   D43        3.09052   0.00009  -0.00179  -0.00612  -0.00790   3.08262
   D44       -0.04686   0.00018  -0.00162  -0.00367  -0.00530  -0.05216
   D45        3.10381   0.00009   0.00006   0.00368   0.00373   3.10754
   D46       -0.04162   0.00000  -0.00009   0.00144   0.00135  -0.04027
   D47       -3.04633   0.00029   0.00562  -0.01405  -0.00845  -3.05478
   D48       -1.66309   0.00018   0.00645   0.00480   0.01127  -1.65182
   D49        1.50890   0.00030   0.00493   0.00547   0.01041   1.51931
   D50        2.48405  -0.00010   0.00760  -0.00730   0.00028   2.48433
   D51       -0.62715   0.00002   0.00608  -0.00663  -0.00058  -0.62773
   D52        0.49103   0.00004   0.00805  -0.00394   0.00411   0.49515
   D53       -2.62017   0.00016   0.00653  -0.00327   0.00325  -2.61692
   D54       -2.58356   0.00027   0.00780  -0.00577   0.00203  -2.58153
   D55        1.56532   0.00017   0.00820  -0.00728   0.00093   1.56625
   D56       -0.43637   0.00023   0.00803  -0.00554   0.00249  -0.43389
   D57        1.53605   0.00001   0.00909  -0.01858  -0.00951   1.52654
   D58       -0.59826  -0.00010   0.00949  -0.02009  -0.01061  -0.60886
   D59       -2.59995  -0.00003   0.00932  -0.01835  -0.00905  -2.60900
   D60       -0.45978   0.00006   0.00951  -0.01525  -0.00573  -0.46551
   D61       -2.59408  -0.00005   0.00991  -0.01676  -0.00683  -2.60092
   D62        1.68741   0.00002   0.00974  -0.01502  -0.00528   1.68213
   D63       -0.96119   0.00002   0.00166  -0.01207  -0.01040  -0.97160
   D64       -3.07417   0.00001   0.00170  -0.01210  -0.01041  -3.08458
   D65        1.21798   0.00000   0.00169  -0.01098  -0.00929   1.20869
   D66        2.14990  -0.00012   0.00319  -0.01294  -0.00975   2.14015
   D67        0.03692  -0.00013   0.00323  -0.01298  -0.00975   0.02716
   D68       -1.95412  -0.00014   0.00322  -0.01185  -0.00864  -1.96275
   D69        1.53989  -0.00018   0.00789  -0.01225  -0.00430   1.53559
   D70       -1.21276  -0.00036   0.00582  -0.05952  -0.05371  -1.26647
   D71       -1.58170   0.00017   0.00702  -0.00917  -0.00215  -1.58385
   D72        1.94883  -0.00001   0.00495  -0.05644  -0.05155   1.89728
   D73       -0.94828  -0.00001  -0.00004  -0.00190  -0.00194  -0.95022
   D74       -3.01316   0.00000  -0.00002  -0.00150  -0.00152  -3.01468
   D75        1.12303   0.00000  -0.00004  -0.00273  -0.00277   1.12026
   D76       -3.07717  -0.00002  -0.00006  -0.00205  -0.00212  -3.07928
   D77        1.14114  -0.00001  -0.00005  -0.00165  -0.00169   1.13944
   D78       -1.00586  -0.00001  -0.00007  -0.00288  -0.00294  -1.00881
   D79        1.13464   0.00000  -0.00004  -0.00155  -0.00159   1.13305
   D80       -0.93024   0.00001  -0.00002  -0.00114  -0.00116  -0.93141
   D81       -3.07724   0.00000  -0.00004  -0.00237  -0.00241  -3.07965
   D82       -3.08912  -0.00002  -0.00023   0.00037   0.00015  -3.08897
   D83        1.07951  -0.00003  -0.00022  -0.00028  -0.00050   1.07901
   D84       -1.02223  -0.00001  -0.00026  -0.00016  -0.00042  -1.02265
   D85       -1.03303  -0.00002  -0.00026   0.00044   0.00018  -1.03286
   D86        3.13560  -0.00003  -0.00026  -0.00021  -0.00047   3.13513
   D87        1.03385  -0.00002  -0.00029  -0.00009  -0.00039   1.03347
   D88        1.11683   0.00007  -0.00029   0.00060   0.00031   1.11714
   D89       -0.99772   0.00006  -0.00028  -0.00006  -0.00034  -0.99806
   D90       -3.09947   0.00007  -0.00032   0.00006  -0.00026  -3.09972
   D91        1.43381  -0.00001   0.00056  -0.00346  -0.00290   1.43091
   D92       -0.73766  -0.00003   0.00063  -0.00490  -0.00426  -0.74192
   D93       -2.77536   0.00007   0.00064  -0.00370  -0.00307  -2.77843
   D94       -0.63743  -0.00004   0.00059  -0.00349  -0.00291  -0.64034
   D95       -2.80889  -0.00006   0.00066  -0.00493  -0.00427  -2.81316
   D96        1.43659   0.00004   0.00066  -0.00374  -0.00307   1.43351
   D97       -2.76384  -0.00007   0.00062  -0.00330  -0.00268  -2.76652
   D98        1.34788  -0.00010   0.00069  -0.00474  -0.00404   1.34384
   D99       -0.68982   0.00000   0.00070  -0.00355  -0.00285  -0.69267
   D100      -3.10813   0.00015   0.00039   0.00315   0.00354  -3.10459
   D101       0.00929  -0.00004   0.00015   0.00036   0.00051   0.00980
   D102      -2.84912   0.00022   0.00024   0.02154   0.02178  -2.82734
   D103      -0.79114   0.00009   0.00011   0.01967   0.01978  -0.77137
   D104       1.26633   0.00025   0.00012   0.01965   0.01976   1.28609
   D105      -0.59785   0.00029   0.00006   0.02182   0.02188  -0.57596
   D106       1.46013   0.00016  -0.00007   0.01995   0.01988   1.48001
   D107      -2.76559   0.00032  -0.00006   0.01993   0.01987  -2.74572
   D108       1.34045   0.00011   0.00023   0.02223   0.02246   1.36292
   D109      -2.88476  -0.00002   0.00010   0.02036   0.02046  -2.86430
   D110      -0.82729   0.00014   0.00011   0.02034   0.02045  -0.80684
   D111      -0.47345  -0.00004  -0.00451  -0.01291  -0.01742  -0.49086
   D112       2.69234   0.00014  -0.00426  -0.01011  -0.01436   2.67798
   D113      -2.71978  -0.00015  -0.00442  -0.01280  -0.01722  -2.73700
   D114       0.44601   0.00003  -0.00417  -0.00999  -0.01417   0.43184
   D115       1.60233  -0.00004  -0.00458  -0.01392  -0.01850   1.58383
   D116      -1.51507   0.00013  -0.00433  -0.01112  -0.01545  -1.53052
   D117       0.38347  -0.00008  -0.00111  -0.02071  -0.02183   0.36165
   D118       2.61107  -0.00023  -0.00119  -0.01833  -0.01952   2.59155
   D119      -1.57985   0.00000  -0.00110  -0.01780  -0.01891  -1.59876
   D120       2.59184   0.00010   0.00039   0.00292   0.00330   2.59513
   D121       0.17759   0.00024  -0.00024   0.01029   0.01005   0.18764
   D122      -2.51533  -0.00002  -0.00053   0.02069   0.02017  -2.49516
   D123      -0.37016  -0.00006  -0.00017   0.01733   0.01715  -0.35301
         Item               Value     Threshold  Converged?
 Maximum Force            0.001055     0.000450     NO 
 RMS     Force            0.000178     0.000300     YES
 Maximum Displacement     0.117142     0.001800     NO 
 RMS     Displacement     0.021805     0.001200     NO 
 Predicted change in Energy=-6.057778D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jun 12 03:31:58 2021, MaxMem=  4294967296 cpu:        31.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.030688    0.158171   -0.790750
      2          6           0        3.908863    0.520407    0.431424
      3          6           0        4.934615   -0.552634    0.778549
      4          1           0        4.474213   -1.482836    1.092223
      5          1           0        5.549015   -0.199745    1.599918
      6          1           0        5.589592   -0.764900   -0.061614
      7          6           0        4.615931    1.850304    0.180877
      8          1           0        3.935640    2.664079   -0.050167
      9          1           0        5.320153    1.760741   -0.642149
     10          1           0        5.169743    2.140490    1.067291
     11          6           0        2.516112   -1.261055   -0.721127
     12          8           0        1.426134   -1.549287   -0.284033
     13          7           0        1.864506    1.061518   -0.885991
     14          1           0        2.072260    1.931752   -0.422481
     15          1           0        1.693886    1.291191   -1.853166
     16         29           0        0.120565    0.355826   -0.105892
     17          1           0       -4.290155    0.575860    1.278918
     18          1           0       -3.410839   -1.600392    2.053109
     19          1           0       -3.952183   -2.368531    0.565086
     20          6           0       -4.145754   -1.552575    1.257510
     21          6           0       -4.156848   -0.207255    0.535172
     22          1           0       -5.250550   -0.982820   -1.158066
     23          6           0       -5.335523   -0.173518   -0.436222
     24          1           0       -5.403446    0.760147   -0.977279
     25          8           0       -3.609369    2.240301   -0.758131
     26          6           0       -2.821595    0.049536   -0.197248
     27          1           0       -5.118333   -1.725542    1.705997
     28          7           0       -1.627113   -0.437627    0.508416
     29          6           0       -2.548117    1.500443   -0.561965
     30          8           0       -1.428665    1.933945   -0.690801
     31          1           0       -3.342751    3.126407   -1.014535
     32          1           0       -6.263141   -0.314276    0.109326
     33          8           0       -0.785108   -3.241658    0.360500
     34          8           0       -0.394327   -0.335653   -2.154792
     35         17           0        0.601895    1.136480    2.069412
     36          1           0       -0.152466   -1.183295   -2.519461
     37          1           0       -1.065599   -4.012283   -0.123596
     38          1           0        0.098033   -3.035227    0.054588
     39          1           0       -0.646197    0.225372   -2.884281
     40          1           0        3.232415    0.633895    1.273873
     41          1           0        3.636172    0.235230   -1.687574
     42          8           0        3.356935   -2.146083   -1.184442
     43          1           0        2.998617   -3.032367   -1.091262
     44          1           0       -2.848376   -0.470826   -1.152387
     45          1           0       -1.678831   -0.199727    1.488135
     46          1           0       -1.572175   -1.450318    0.452705
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547939   0.000000
     3  C    2.567661   1.524494   0.000000
     4  H    2.884832   2.183863   1.084268   0.000000
     5  H    3.490755   2.138714   1.084742   1.749079   0.000000
     6  H    2.816325   2.172545   1.086244   1.758079   1.755487
     7  C    2.514034   1.526874   2.496574   3.458389   2.662147
     8  H    2.765317   2.197266   3.468712   4.334976   3.677941
     9  H    2.798564   2.163961   2.742029   3.774182   2.987097
    10  H    3.457957   2.149143   2.718745   3.689563   2.429864
    11  C    1.511237   2.538058   2.932584   2.677982   3.963854
    12  O    2.397241   3.310506   3.798926   3.345038   4.729554
    13  N    1.478204   2.491541   3.847304   4.147003   4.620188
    14  H    2.049341   2.468635   3.975893   4.441072   4.552055
    15  H    2.049269   3.274077   4.563764   4.909252   5.385973
    16  Cu   2.996150   3.829751   4.978214   4.875490   5.717213
    17  H    7.619234   8.242888   9.307000   9.004844   9.874911
    18  H    7.257641   7.791385   8.506992   7.944254   9.079988
    19  H    7.548709   8.376149   9.072940   8.489198   9.800372
    20  C    7.656589   8.358022   9.147808   8.621834   9.794690
    21  C    7.317942   8.099132   9.101276   8.742575   9.764093
    22  H    8.367538   9.417060  10.376567   9.994240  11.173643
    23  C    8.380287   9.310908  10.348678  10.014059  11.073380
    24  H    8.457646   9.421306  10.567962  10.338373  11.292464
    25  O    6.958929   7.803645   9.119294   9.090096   9.766792
    26  C    5.883304   6.776136   7.840510   7.565693   8.564991
    27  H    8.728612   9.389307  10.163545   9.615226  10.776439
    28  N    4.872158   5.618789   6.568294   6.217674   7.262561
    29  C    5.742569   6.606048   7.874222   7.807010   8.551487
    30  O    4.800957   5.634419   6.988089   7.049647   7.647748
    31  H    7.034290   7.840149   9.233921   9.316033   9.846937
    32  H    9.349257  10.211273  11.220268  10.845385  11.906385
    33  O    5.238751   6.015939   6.334102   5.593686   7.135160
    34  O    3.719570   5.093014   6.086805   5.963373   7.031333
    35  Cl   3.877713   3.741468   4.826168   4.776040   5.145864
    36  H    3.862699   5.301388   6.095326   5.877086   7.102362
    37  H    5.883651   6.752673   6.984669   6.210139   7.826817
    38  H    4.417336   5.225607   5.484516   4.757895   6.335710
    39  H    4.231651   5.641765   6.720646   6.704413   7.659597
    40  H    2.128303   1.086361   2.133232   2.460814   2.483525
    41  H    1.084823   2.155421   2.896282   3.373623   3.828287
    42  O    2.360300   3.166357   2.980182   2.621338   4.043032
    43  H    3.204820   3.971061   3.659694   3.057130   4.665912
    44  H    5.923666   7.010797   8.019362   7.725461   8.841089
    45  H    5.244138   5.732151   6.660760   6.297862   7.228711
    46  H    5.031875   5.824602   6.576499   6.080201   7.320614
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.801090   0.000000
     8  H    3.807044   1.085545   0.000000
     9  H    2.605471   1.086886   1.755944   0.000000
    10  H    3.145153   1.084733   1.745242   1.757560   0.000000
    11  C    3.182359   3.860493   4.227520   4.123121   4.670194
    12  O    4.242536   4.684886   4.909660   5.123271   5.427259
    13  N    4.229854   3.054624   2.748890   3.534100   3.987992
    14  H    4.446772   2.615518   2.036444   3.259801   3.443457
    15  H    4.755386   3.603926   3.187646   3.851863   4.618653
    16  Cu   5.582853   4.745947   4.459365   5.412677   5.482298
    17  H   10.060023   9.063568   8.590159   9.871801   9.590752
    18  H    9.283203   8.935412   8.751014   9.736110   9.412356
    19  H    9.695868   9.558178   9.376751  10.221767  10.187886
    20  C    9.855835   9.460753   9.208644  10.207358  10.022645
    21  C    9.780604   9.017800   8.606715   9.750519   9.632256
    22  H   10.897632  10.352140   9.945522  10.933118  11.103594
    23  C   10.947521  10.173893   9.703374  10.831768  10.861667
    24  H   11.136027  10.144835   9.576169  10.775391  10.857161
    25  O    9.702435   8.287906   7.589991   8.943142   8.967437
    26  C    8.451614   7.661758   7.246910   8.331520   8.356593
    27  H   10.895272  10.481820  10.214074  11.252997  11.009027
    28  N    7.246577   6.657140   6.393498   7.377068   7.290836
    29  C    8.461940   7.210949   6.607200   7.872982   7.913880
    30  O    7.545566   6.107696   5.451538   6.751215   6.831730
    31  H    9.789642   8.148501   7.356544   8.777791   8.818651
    32  H   11.862527  11.092552  10.625967  11.791653  11.732622
    33  O    6.851956   7.425063   7.571779   7.956350   8.057749
    34  O    6.353970   5.944446   5.672429   6.272020   6.889991
    35  Cl   5.747490   4.493172   4.235567   5.477611   4.783045
    36  H    6.259976   6.263558   6.132888   6.491625   7.227603
    37  H    7.405464   8.169602   8.342158   8.624066   8.840493
    38  H    5.943493   6.655506   6.871703   7.124415   7.316821
    39  H    6.916151   6.302823   5.913774   6.556054   7.287507
    40  H    3.049005   2.142057   2.523739   3.049520   2.462874
    41  H    2.731274   2.656971   2.944502   2.501177   3.683902
    42  O    2.855375   4.406843   4.975856   4.405857   5.170230
    43  H    3.593708   5.298539   5.866123   5.344634   6.010956
    44  H    8.513259   7.929761   7.554164   8.483224   8.719873
    45  H    7.453262   6.748005   6.487684   7.574121   7.249600
    46  H    7.212852   7.018593   6.893270   7.682043   7.663230
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209206   0.000000
    13  N    2.417874   2.714926   0.000000
    14  H    3.237316   3.543202   1.007626   0.000000
    15  H    2.910589   3.256099   1.008608   1.612559   0.000000
    16  Cu   2.954905   2.316398   2.036636   2.528416   2.530458
    17  H    7.328008   6.295635   6.542365   6.724100   6.791936
    18  H    6.552884   5.372258   6.599496   6.976315   7.048295
    19  H    6.687278   5.506220   6.906862   7.467372   7.149798
    20  C    6.955606   5.781203   6.895746   7.323020   7.201716
    21  C    6.871475   5.800158   6.315552   6.655392   6.494658
    22  H    7.783918   6.757436   7.407927   7.915767   7.340265
    23  C    7.931714   6.901878   7.319019   7.701143   7.318859
    24  H    8.177424   7.242737   7.274770   7.587268   7.170865
    25  O    7.055663   6.319971   5.600820   5.699892   5.497674
    26  C    5.521161   4.539490   4.843348   5.248170   4.967227
    27  H    8.024427   6.842612   7.952745   8.343312   8.256794
    28  N    4.399560   3.344560   4.047618   4.490645   4.426615
    29  C    5.770408   5.017247   4.446222   4.642560   4.439096
    30  O    5.076436   4.521973   3.412360   3.511193   3.393309
    31  H    7.325448   6.718483   5.603198   5.576744   5.425775
    32  H    8.869122   7.797752   8.303139   8.649068   8.351238
    33  O    3.998844   2.858170   5.204951   5.961693   5.620716
    34  O    3.373784   2.878668   2.943514   3.771748   2.664251
    35  Cl   4.147230   3.664890   3.214687   3.000660   4.074678
    36  H    3.218906   2.760990   3.431558   4.364660   3.158488
    37  H    4.555760   3.507253   5.908487   6.728079   6.223585
    38  H    3.097826   2.021519   4.559434   5.366195   4.990407
    39  H    4.109610   3.768986   3.316012   4.045022   2.770407
    40  H    2.843228   3.233574   2.592112   2.430640   3.546474
    41  H    2.104144   3.168389   2.112838   2.631438   2.216968
    42  O    1.305725   2.212441   3.550369   4.342777   3.876567
    43  H    1.872794   2.307347   4.253027   5.093907   4.579954
    44  H    5.439502   4.493168   4.962893   5.524293   4.922189
    45  H    4.858477   3.821348   4.447747   4.718511   4.976178
    46  H    4.257675   3.089084   4.462310   5.048392   4.847687
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.628235   0.000000
    18  H    4.578088   2.471567   0.000000
    19  H    4.945666   3.048478   1.759915   0.000000
    20  C    4.868505   2.133436   1.084142   1.087522   0.000000
    21  C    4.361683   1.088208   2.191231   2.171151   1.527018
    22  H    5.634529   3.048071   3.752010   2.564217   2.716653
    23  C    5.491650   2.143844   3.455018   2.781067   2.487183
    24  H    5.606914   2.522657   4.327341   3.778053   3.453224
    25  O    4.229547   2.717241   4.763760   4.807261   4.328560
    26  C    2.959470   2.147731   2.851943   2.776046   2.537022
    27  H    5.921240   2.482887   1.746908   1.753573   1.084881
    28  N    2.015272   2.951714   2.630547   3.022838   2.854436
    29  C    2.939390   2.697851   4.147057   4.267389   3.896647
    30  O    2.287508   3.729921   4.893833   5.143608   4.830561
    31  H    4.527285   3.558481   5.635398   5.749866   5.263068
    32  H    6.422387   2.460276   3.683478   3.125413   2.708327
    33  O    3.738938   5.263297   3.528901   3.291591   3.866726
    34  O    2.222892   5.272447   5.329667   4.918198   5.215162
    35  Cl   2.360731   4.987116   4.857239   5.940348   5.516374
    36  H    2.875544   5.885811   5.630219   5.035580   5.508923
    37  H    4.526331   5.780646   4.006921   3.392429   4.176719
    38  H    3.394923   5.813357   4.285443   4.136344   4.653494
    39  H    2.885202   5.543780   5.945964   5.436544   5.706350
    40  H    3.415360   7.522795   7.052097   7.818912   7.695343
    41  H    3.856910   8.470109   8.186732   8.332897   8.510472
    42  O    4.230474   8.482635   7.522119   7.518879   7.912378
    43  H    4.553459   8.471319   7.281398   7.176196   7.664761
    44  H    3.254707   3.014219   3.444922   2.787362   2.942954
    45  H    2.467263   2.732091   2.298023   3.274731   2.822959
    46  H    2.537628   3.489332   2.442233   2.553465   2.698421
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159802   0.000000
    23  C    1.527751   1.087772   0.000000
    24  H    2.185722   1.758976   1.081243   0.000000
    25  O    2.821860   3.638947   2.984922   2.336149   0.000000
    26  C    1.544435   2.808693   2.535093   2.789152   2.394708
    27  H    2.144873   2.961752   2.654252   3.668774   4.906812
    28  N    2.540343   4.025381   3.835935   4.231151   3.564376
    29  C    2.589973   3.718209   3.253858   2.978830   1.308483
    30  O    3.678414   4.830390   4.446319   4.154366   2.203147
    31  H    3.765322   4.532775   3.898088   3.137998   0.960215
    32  H    2.151573   1.754587   1.085316   1.753332   3.784290
    33  O    4.539465   5.229586   5.545677   6.255649   6.267348
    34  O    4.626982   4.999519   5.234042   5.261044   4.350022
    35  Cl   5.177369   7.011360   6.576263   6.744485   5.191162
    36  H    5.130157   5.280535   5.676585   5.807588   5.174309
    37  H    4.946518   5.268927   5.750314   6.505519   6.779986
    38  H    5.131510   5.855787   6.160666   6.762830   6.498964
    39  H    4.919806   5.063558   5.304893   5.153063   4.166634
    40  H    7.473581   8.971555   8.774161   8.925341   7.315708
    41  H    8.115882   8.985424   9.067760   9.082661   7.575093
    42  O    7.948148   8.685775   8.944813   9.232192   8.243269
    43  H    7.863029   8.500228   8.835157   9.219046   8.460348
    44  H    2.151609   2.456137   2.605222   2.841538   2.843371
    45  H    2.654951   4.513624   4.132220   4.568630   3.837502
    46  H    2.869240   4.042720   4.072247   4.648617   4.385995
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471059   0.000000
    28  N    1.470400   3.909161   0.000000
    29  C    1.520835   4.707084   2.397932   0.000000
    30  O    2.394754   5.722774   2.664931   1.207351   0.000000
    31  H    3.225941   5.839126   4.238530   1.865482   2.278266
    32  H    3.474274   2.419010   4.654808   4.188704   5.391369
    33  O    3.910284   4.783912   2.931457   5.142632   5.320363
    34  O    3.141971   6.257293   2.936467   3.247638   2.892093
    35  Cl   4.247292   6.406579   3.143724   4.120582   3.518224
    36  H    3.746571   6.542810   3.449441   4.095532   3.832736
    37  H    4.425757   5.000125   3.673269   5.725397   5.984244
    38  H    4.254810   5.626091   3.151129   5.287206   5.251579
    39  H    3.461708   6.699009   3.593349   3.261327   2.888396
    40  H    6.257532   8.688421   5.034789   6.126643   5.222618
    41  H    6.630106   9.591783   5.742585   6.411956   5.434313
    42  O    6.630953   8.964467   5.534016   6.968089   6.308112
    43  H    6.646222   8.684315   5.539768   7.182811   6.665242
    44  H    1.088018   3.859711   2.061759   2.079580   2.830471
    45  H    2.051478   3.769052   1.009515   2.801633   3.059886
    46  H    2.057439   3.771170   1.015710   3.269405   3.575114
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.650811   0.000000
    33  O    6.998894   6.216229   0.000000
    34  O    4.688203   6.290442   3.863195   0.000000
    35  Cl   5.388022   7.285283   4.900230   4.582962   0.000000
    36  H    5.569224   6.708656   3.596007   0.953928   5.196939
    37  H    7.545866   6.383099   0.952306   4.253701   5.839485
    38  H    7.137769   6.918894   0.957148   3.522993   4.660101
    39  H    4.379881   6.387720   4.750600   0.954118   5.189117
    40  H    7.394744   9.613572   5.656381   5.084193   2.793763
    41  H    7.584013  10.076070   5.985906   4.097453   4.912640
    42  O    8.527240   9.878016   4.554520   4.276822   5.380802
    43  H    8.840212   9.726746   4.058077   4.462671   5.754427
    44  H    3.633661   3.643768   3.771394   2.654326   4.986762
    45  H    4.482762   4.788542   3.365063   3.865145   2.706482
    46  H    5.121928   4.838766   1.958794   3.070643   3.745912
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.818004   0.000000
    38  H    3.180900   1.529845   0.000000
    39  H    1.536622   5.074938   4.452228   0.000000
    40  H    5.398979   6.481729   4.977294   5.700944   0.000000
    41  H    4.130136   6.526411   5.123421   4.446446   3.015314
    42  O    3.876227   4.915984   3.598085   4.953617   3.713097
    43  H    3.922772   4.291207   3.118713   5.206962   4.369210
    44  H    3.105549   4.096172   4.088308   2.886822   6.639515
    45  H    4.399775   4.184414   3.640380   4.512767   4.986098
    46  H    3.304640   2.674398   2.336670   3.847187   5.301165
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.449850   0.000000
    43  H    3.382197   0.960507   0.000000
    44  H    6.544792   6.427550   6.383773   0.000000
    45  H    6.206736   6.024111   6.046128   2.900636   0.000000
    46  H    5.877818   5.240273   5.077288   2.272534   1.627105
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.25D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.017479   -0.138166   -0.745832
      2          6           0       -3.888492   -0.559517    0.462438
      3          6           0       -4.923865    0.487858    0.856251
      4          1           0       -4.471838    1.408855    1.207069
      5          1           0       -5.532363    0.095097    1.663799
      6          1           0       -5.583332    0.728137    0.027219
      7          6           0       -4.583015   -1.884940    0.158736
      8          1           0       -3.895331   -2.681568   -0.107503
      9          1           0       -5.290455   -1.768458   -0.658138
     10          1           0       -5.131365   -2.217141    1.033722
     11          6           0       -2.516846    1.282062   -0.618723
     12          8           0       -1.428538    1.562893   -0.172742
     13          7           0       -1.842649   -1.025021   -0.881291
     14          1           0       -2.040404   -1.915748   -0.453731
     15          1           0       -1.672532   -1.212716   -1.857569
     16         29           0       -0.103578   -0.334737   -0.076909
     17          1           0        4.313072   -0.567562    1.286744
     18          1           0        3.414383    1.565810    2.152611
     19          1           0        3.943782    2.400317    0.696371
     20          6           0        4.147448    1.558375    1.353910
     21          6           0        4.169846    0.244301    0.576419
     22          1           0        5.250912    1.100282   -1.085911
     23          6           0        5.346003    0.262676   -0.398435
     24          1           0        5.421654   -0.647052   -0.977881
     25          8           0        3.643025   -2.152978   -0.815847
     26          6           0        2.835115    0.004646   -0.162728
     27          1           0        5.119543    1.722392    1.806786
     28          7           0        1.637880    0.450132    0.565452
     29          6           0        2.575034   -1.432589   -0.586582
     30          8           0        1.459584   -1.871620   -0.730518
     31          1           0        3.384498   -3.030343   -1.108094
     32          1           0        6.273738    0.390043    0.150196
     33          8           0        0.767605    3.249273    0.535929
     34          8           0        0.398522    0.446141   -2.096656
     35         17           0       -0.570868   -1.209606    2.065354
     36          1           0        0.147195    1.305683   -2.425290
     37          1           0        1.039025    4.042066    0.083494
     38          1           0       -0.114314    3.046817    0.223897
     39          1           0        0.653862   -0.081632   -2.849383
     40          1           0       -3.208532   -0.700986    1.297794
     41          1           0       -3.624741   -0.184105   -1.643587
     42          8           0       -3.367758    2.177017   -1.042897
     43          1           0       -3.018007    3.062241   -0.913952
     44          1           0        2.853975    0.564359   -1.095546
     45          1           0        1.694775    0.172396    1.534341
     46          1           0        1.572712    1.463658    0.551888
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4677808      0.1588859      0.1441812
 Leave Link  202 at Sat Jun 12 03:31:59 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2616.4632122415 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3091
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     210
 GePol: Fraction of low-weight points (<1% of avg)   =       6.79%
 GePol: Cavity surface area                          =    409.281 Ang**2
 GePol: Cavity volume                                =    452.672 Ang**3
 Leave Link  301 at Sat Jun 12 03:31:59 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.45D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   667   669   669   669   669 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Sat Jun 12 03:32:00 2021, MaxMem=  4294967296 cpu:        17.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jun 12 03:32:00 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29577.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.003548   -0.000605   -0.000328 Ang=  -0.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.72885061880    
 Leave Link  401 at Sat Jun 12 03:32:08 2021, MaxMem=  4294967296 cpu:       127.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28662843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   3057.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.44D-15 for   2148   1357.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   3057.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.37D-11 for   2749   2745.
 E= -3057.96096037103    
 DIIS: error= 6.96D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96096037103     IErMin= 1 ErrMin= 6.96D-04
 ErrMax= 6.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-03 BMatP= 5.03D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 RMSDP=6.70D-04 MaxDP=1.38D-01              OVMax= 5.68D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.30D-04    CP:  9.93D-01
 E= -3057.96259173573     Delta-E=       -0.001631364698 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96259173573     IErMin= 2 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 5.03D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com: -0.898D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.897D-01 0.109D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.29D-05 MaxDP=9.26D-03 DE=-1.63D-03 OVMax= 1.67D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.46D-05    CP:  9.92D-01  1.08D+00
 E= -3057.96264408456     Delta-E=       -0.000052348835 Rises=F Damp=F
 DIIS: error= 9.48D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96264408456     IErMin= 3 ErrMin= 9.48D-05
 ErrMax= 9.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-05 BMatP= 1.19D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-01 0.431D+00 0.619D+00
 Coeff:     -0.490D-01 0.431D+00 0.619D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.29D-05 MaxDP=3.87D-03 DE=-5.23D-05 OVMax= 4.55D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.25D-05    CP:  9.92D-01  1.07D+00  9.94D-01
 E= -3057.96265215215     Delta-E=       -0.000008067584 Rises=F Damp=F
 DIIS: error= 3.51D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96265215215     IErMin= 4 ErrMin= 3.51D-05
 ErrMax= 3.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-06 BMatP= 4.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-02-0.469D-01 0.217D+00 0.831D+00
 Coeff:     -0.105D-02-0.469D-01 0.217D+00 0.831D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.79D-06 MaxDP=1.91D-03 DE=-8.07D-06 OVMax= 4.13D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.45D-06    CP:  9.93D-01  1.08D+00  1.02D+00  1.02D+00
 E= -3057.96265370158     Delta-E=       -0.000001549428 Rises=F Damp=F
 DIIS: error= 3.46D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96265370158     IErMin= 5 ErrMin= 3.46D-05
 ErrMax= 3.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 5.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-02-0.592D-01 0.706D-01 0.459D+00 0.527D+00
 Coeff:      0.312D-02-0.592D-01 0.706D-01 0.459D+00 0.527D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=2.68D-04 DE=-1.55D-06 OVMax= 2.69D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  9.93D-01  1.08D+00  1.05D+00  1.03D+00  9.04D-01
 E= -3057.96265414565     Delta-E=       -0.000000444072 Rises=F Damp=F
 DIIS: error= 3.15D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96265414565     IErMin= 6 ErrMin= 3.15D-05
 ErrMax= 3.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 1.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-02-0.152D-01-0.130D-01 0.289D-01 0.199D+00 0.799D+00
 Coeff:      0.143D-02-0.152D-01-0.130D-01 0.289D-01 0.199D+00 0.799D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=4.12D-04 DE=-4.44D-07 OVMax= 3.63D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  9.93D-01  1.08D+00  1.06D+00  1.05D+00  8.78D-01
                    CP:  1.27D+00
 E= -3057.96265452293     Delta-E=       -0.000000377286 Rises=F Damp=F
 DIIS: error= 2.92D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96265452293     IErMin= 7 ErrMin= 2.92D-05
 ErrMax= 2.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 3.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.920D-03 0.217D-01-0.371D-01-0.198D+00-0.164D+00 0.284D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.920D-03 0.217D-01-0.371D-01-0.198D+00-0.164D+00 0.284D+00
 Coeff:      0.109D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=3.04D-04 DE=-3.77D-07 OVMax= 5.66D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  9.93D-01  1.08D+00  1.06D+00  1.07D+00  9.35D-01
                    CP:  1.58D+00  1.65D+00
 E= -3057.96265502057     Delta-E=       -0.000000497638 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96265502057     IErMin= 8 ErrMin= 2.52D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 2.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-02 0.183D-01-0.298D-02-0.812D-01-0.191D+00-0.523D+00
 Coeff-Com:  0.330D+00 0.145D+01
 Coeff:     -0.133D-02 0.183D-01-0.298D-02-0.812D-01-0.191D+00-0.523D+00
 Coeff:      0.330D+00 0.145D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=4.58D-04 DE=-4.98D-07 OVMax= 8.78D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  9.93D-01  1.08D+00  1.05D+00  1.08D+00  9.97D-01
                    CP:  1.93D+00  2.51D+00  2.27D+00
 E= -3057.96265564735     Delta-E=       -0.000000626776 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96265564735     IErMin= 9 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03-0.139D-01 0.445D-01 0.195D+00 0.606D-01-0.757D+00
 Coeff-Com: -0.119D+01 0.112D+01 0.154D+01
 Coeff:      0.151D-03-0.139D-01 0.445D-01 0.195D+00 0.606D-01-0.757D+00
 Coeff:     -0.119D+01 0.112D+01 0.154D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.03D-06 MaxDP=6.66D-04 DE=-6.27D-07 OVMax= 1.52D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.53D-06    CP:  9.92D-01  1.08D+00  1.05D+00  1.10D+00  9.98D-01
                    CP:  2.31D+00  3.00D+00  3.00D+00  2.40D+00
 E= -3057.96265633804     Delta-E=       -0.000000690695 Rises=F Damp=F
 DIIS: error= 8.27D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96265633804     IErMin=10 ErrMin= 8.27D-06
 ErrMax= 8.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 1.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.898D-03-0.177D-01 0.201D-01 0.134D+00 0.134D+00 0.163D-01
 Coeff-Com: -0.708D+00-0.384D+00 0.612D+00 0.119D+01
 Coeff:      0.898D-03-0.177D-01 0.201D-01 0.134D+00 0.134D+00 0.163D-01
 Coeff:     -0.708D+00-0.384D+00 0.612D+00 0.119D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.85D-06 MaxDP=3.13D-04 DE=-6.91D-07 OVMax= 1.02D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.75D-07    CP:  9.92D-01  1.08D+00  1.06D+00  1.10D+00  9.69D-01
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
 E= -3057.96265651726     Delta-E=       -0.000000179219 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96265651726     IErMin=11 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 3.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-03-0.149D-02-0.308D-02-0.506D-02 0.230D-01 0.112D+00
 Coeff-Com:  0.702D-01-0.277D+00-0.120D+00 0.240D+00 0.961D+00
 Coeff:      0.166D-03-0.149D-02-0.308D-02-0.506D-02 0.230D-01 0.112D+00
 Coeff:      0.702D-01-0.277D+00-0.120D+00 0.240D+00 0.961D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.23D-07 MaxDP=1.40D-04 DE=-1.79D-07 OVMax= 1.86D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.95D-07    CP:  9.92D-01  1.08D+00  1.05D+00  1.11D+00  9.81D-01
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.13D+00
 E= -3057.96265652553     Delta-E=       -0.000000008273 Rises=F Damp=F
 DIIS: error= 8.97D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96265652553     IErMin=12 ErrMin= 8.97D-07
 ErrMax= 8.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 3.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.610D-04 0.183D-02-0.366D-02-0.192D-01-0.856D-02 0.337D-01
 Coeff-Com:  0.118D+00-0.476D-01-0.116D+00-0.756D-01 0.327D+00 0.790D+00
 Coeff:     -0.610D-04 0.183D-02-0.366D-02-0.192D-01-0.856D-02 0.337D-01
 Coeff:      0.118D+00-0.476D-01-0.116D+00-0.756D-01 0.327D+00 0.790D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=5.20D-05 DE=-8.27D-09 OVMax= 2.44D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  9.92D-01  1.08D+00  1.05D+00  1.11D+00  9.86D-01
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.20D+00  1.07D+00
 E= -3057.96265652646     Delta-E=       -0.000000000930 Rises=F Damp=F
 DIIS: error= 8.03D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96265652646     IErMin=13 ErrMin= 8.03D-07
 ErrMax= 8.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 9.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-04 0.457D-03-0.170D-04-0.128D-02-0.468D-02-0.126D-01
 Coeff-Com: -0.264D-03 0.382D-01 0.812D-02-0.470D-01-0.116D+00 0.930D-01
 Coeff-Com:  0.104D+01
 Coeff:     -0.334D-04 0.457D-03-0.170D-04-0.128D-02-0.468D-02-0.126D-01
 Coeff:     -0.264D-03 0.382D-01 0.812D-02-0.470D-01-0.116D+00 0.930D-01
 Coeff:      0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.32D-08 MaxDP=1.14D-05 DE=-9.30D-10 OVMax= 1.62D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.85D-08    CP:  9.92D-01  1.08D+00  1.05D+00  1.11D+00  9.83D-01
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.20D+00  1.10D+00  1.35D+00
 E= -3057.96265652743     Delta-E=       -0.000000000969 Rises=F Damp=F
 DIIS: error= 7.17D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3057.96265652743     IErMin=14 ErrMin= 7.17D-07
 ErrMax= 7.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 4.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.477D-04-0.141D-02 0.266D-02 0.145D-01 0.793D-02-0.238D-01
 Coeff-Com: -0.859D-01 0.277D-01 0.864D-01 0.602D-01-0.231D+00-0.595D+00
 Coeff-Com: -0.126D+00 0.186D+01
 Coeff:      0.477D-04-0.141D-02 0.266D-02 0.145D-01 0.793D-02-0.238D-01
 Coeff:     -0.859D-01 0.277D-01 0.864D-01 0.602D-01-0.231D+00-0.595D+00
 Coeff:     -0.126D+00 0.186D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.61D-05 DE=-9.69D-10 OVMax= 3.38D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.37D-08    CP:  9.92D-01  1.08D+00  1.05D+00  1.11D+00  9.82D-01
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.19D+00  1.16D+00  1.91D+00  2.53D+00
 E= -3057.96265652912     Delta-E=       -0.000000001684 Rises=F Damp=F
 DIIS: error= 5.46D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3057.96265652912     IErMin=15 ErrMin= 5.46D-07
 ErrMax= 5.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 3.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-04-0.108D-02 0.988D-03 0.716D-02 0.896D-02 0.706D-02
 Coeff-Com: -0.320D-01-0.359D-01 0.210D-01 0.774D-01 0.664D-01-0.331D+00
 Coeff-Com: -0.143D+01 0.726D+00 0.192D+01
 Coeff:      0.578D-04-0.108D-02 0.988D-03 0.716D-02 0.896D-02 0.706D-02
 Coeff:     -0.320D-01-0.359D-01 0.210D-01 0.774D-01 0.664D-01-0.331D+00
 Coeff:     -0.143D+01 0.726D+00 0.192D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.41D-07 MaxDP=4.76D-05 DE=-1.68D-09 OVMax= 6.10D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.33D-07    CP:  9.92D-01  1.08D+00  1.05D+00  1.11D+00  9.80D-01
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.18D+00  1.21D+00  2.76D+00  3.00D+00  2.78D+00
 E= -3057.96265653058     Delta-E=       -0.000000001468 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3057.96265653058     IErMin=16 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-11 BMatP= 2.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-04 0.519D-03-0.130D-02-0.614D-02-0.303D-02 0.182D-01
 Coeff-Com:  0.368D-01-0.231D-01-0.457D-01-0.134D-01 0.161D+00 0.254D+00
 Coeff-Com: -0.429D+00-0.814D+00 0.644D+00 0.122D+01
 Coeff:     -0.116D-04 0.519D-03-0.130D-02-0.614D-02-0.303D-02 0.182D-01
 Coeff:      0.368D-01-0.231D-01-0.457D-01-0.134D-01 0.161D+00 0.254D+00
 Coeff:     -0.429D+00-0.814D+00 0.644D+00 0.122D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=3.30D-05 DE=-1.47D-09 OVMax= 3.82D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.27D-08    CP:  9.92D-01  1.08D+00  1.05D+00  1.11D+00  9.77D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.17D+00  1.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00
 E= -3057.96265653103     Delta-E=       -0.000000000447 Rises=F Damp=F
 DIIS: error= 8.46D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3057.96265653103     IErMin=17 ErrMin= 8.46D-08
 ErrMax= 8.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-12 BMatP= 6.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.942D-05 0.240D-03-0.417D-03-0.214D-02-0.177D-02 0.338D-02
 Coeff-Com:  0.110D-01-0.203D-05-0.124D-01-0.124D-01 0.266D-01 0.934D-01
 Coeff-Com:  0.654D-01-0.231D+00-0.955D-01 0.213D+00 0.943D+00
 Coeff:     -0.942D-05 0.240D-03-0.417D-03-0.214D-02-0.177D-02 0.338D-02
 Coeff:      0.110D-01-0.203D-05-0.124D-01-0.124D-01 0.266D-01 0.934D-01
 Coeff:      0.654D-01-0.231D+00-0.955D-01 0.213D+00 0.943D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.05D-08 MaxDP=8.00D-06 DE=-4.47D-10 OVMax= 5.87D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  9.92D-01  1.08D+00  1.05D+00  1.11D+00  9.76D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.16D+00  1.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.19D+00
 E= -3057.96265653119     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 7.30D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3057.96265653119     IErMin=18 ErrMin= 7.30D-08
 ErrMax= 7.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 8.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-05-0.210D-04 0.124D-03 0.577D-03-0.185D-03-0.253D-02
 Coeff-Com: -0.468D-02 0.607D-02 0.537D-02-0.206D-02-0.269D-01-0.211D-01
 Coeff-Com:  0.122D+00 0.107D+00-0.189D+00-0.220D+00 0.384D+00 0.841D+00
 Coeff:     -0.133D-05-0.210D-04 0.124D-03 0.577D-03-0.185D-03-0.253D-02
 Coeff:     -0.468D-02 0.607D-02 0.537D-02-0.206D-02-0.269D-01-0.211D-01
 Coeff:      0.122D+00 0.107D+00-0.189D+00-0.220D+00 0.384D+00 0.841D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=2.81D-06 DE=-1.56D-10 OVMax= 2.20D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.81D-09    CP:  9.92D-01  1.08D+00  1.05D+00  1.11D+00  9.76D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.17D+00  1.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.27D+00  1.27D+00
 E= -3057.96265653109     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 6.54D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3057.96265653119     IErMin=19 ErrMin= 6.54D-08
 ErrMax= 6.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 4.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-05-0.110D-03 0.215D-03 0.112D-02 0.579D-03-0.201D-02
 Coeff-Com: -0.654D-02 0.241D-02 0.670D-02 0.456D-02-0.197D-01-0.469D-01
 Coeff-Com:  0.485D-02 0.140D+00-0.138D-01-0.172D+00-0.302D+00 0.267D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.355D-05-0.110D-03 0.215D-03 0.112D-02 0.579D-03-0.201D-02
 Coeff:     -0.654D-02 0.241D-02 0.670D-02 0.456D-02-0.197D-01-0.469D-01
 Coeff:      0.485D-02 0.140D+00-0.138D-01-0.172D+00-0.302D+00 0.267D+00
 Coeff:      0.114D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=3.61D-06 DE= 9.55D-11 OVMax= 2.19D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.69D-09    CP:  9.92D-01  1.08D+00  1.05D+00  1.11D+00  9.76D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.16D+00  1.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.33D+00  1.48D+00  1.91D+00
 E= -3057.96265653098     Delta-E=        0.000000000108 Rises=F Damp=F
 DIIS: error= 5.50D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3057.96265653119     IErMin=20 ErrMin= 5.50D-08
 ErrMax= 5.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 2.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-05-0.227D-04 0.269D-05 0.346D-04 0.355D-03 0.563D-03
 Coeff-Com:  0.756D-03-0.270D-02-0.758D-03 0.232D-02 0.880D-02-0.143D-02
 Coeff-Com: -0.652D-01-0.221D-01 0.102D+00 0.748D-01-0.287D+00-0.396D+00
 Coeff-Com:  0.314D+00 0.127D+01
 Coeff:      0.189D-05-0.227D-04 0.269D-05 0.346D-04 0.355D-03 0.563D-03
 Coeff:      0.756D-03-0.270D-02-0.758D-03 0.232D-02 0.880D-02-0.143D-02
 Coeff:     -0.652D-01-0.221D-01 0.102D+00 0.748D-01-0.287D+00-0.396D+00
 Coeff:      0.314D+00 0.127D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.62D-09 MaxDP=1.21D-06 DE= 1.08D-10 OVMax= 2.72D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3057.96265653099     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 4.13D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3057.96265653119     IErMin=20 ErrMin= 4.13D-08
 ErrMax= 4.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-04-0.161D-03-0.779D-03-0.829D-04 0.167D-02 0.529D-02
 Coeff-Com: -0.370D-02-0.498D-02-0.207D-02 0.190D-01 0.356D-01-0.283D-01
 Coeff-Com: -0.125D+00 0.522D-01 0.176D+00 0.141D+00-0.372D+00-0.830D+00
 Coeff-Com:  0.427D+00 0.151D+01
 Coeff:      0.567D-04-0.161D-03-0.779D-03-0.829D-04 0.167D-02 0.529D-02
 Coeff:     -0.370D-02-0.498D-02-0.207D-02 0.190D-01 0.356D-01-0.283D-01
 Coeff:     -0.125D+00 0.522D-01 0.176D+00 0.141D+00-0.372D+00-0.830D+00
 Coeff:      0.427D+00 0.151D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=5.14D-06 DE=-8.19D-12 OVMax= 3.68D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.00D+00
 E= -3057.96265653104     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 2.35D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3057.96265653119     IErMin=20 ErrMin= 2.35D-08
 ErrMax= 2.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.900D-06 0.382D-04-0.971D-04-0.222D-03-0.664D-03 0.105D-02
 Coeff-Com:  0.760D-03-0.784D-03-0.506D-02 0.613D-03 0.417D-01 0.694D-02
 Coeff-Com: -0.623D-01-0.323D-01 0.182D+00 0.214D+00-0.284D+00-0.829D+00
 Coeff-Com:  0.208D+00 0.156D+01
 Coeff:      0.900D-06 0.382D-04-0.971D-04-0.222D-03-0.664D-03 0.105D-02
 Coeff:      0.760D-03-0.784D-03-0.506D-02 0.613D-03 0.417D-01 0.694D-02
 Coeff:     -0.623D-01-0.323D-01 0.182D+00 0.214D+00-0.284D+00-0.829D+00
 Coeff:      0.208D+00 0.156D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.87D-09 MaxDP=1.23D-06 DE=-5.28D-11 OVMax= 3.48D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.76D-09    CP:  1.00D+00  1.48D+00
 E= -3057.96265653105     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 6.16D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3057.96265653119     IErMin=20 ErrMin= 6.16D-09
 ErrMax= 6.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-14 BMatP= 3.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-04-0.705D-04-0.979D-04-0.357D-03 0.567D-03 0.358D-03
 Coeff-Com: -0.182D-03-0.288D-02-0.255D-02 0.145D-01 0.154D-01-0.240D-01
 Coeff-Com: -0.302D-01 0.320D-01 0.122D+00 0.611D-01-0.318D+00-0.235D+00
 Coeff-Com:  0.449D+00 0.919D+00
 Coeff:      0.143D-04-0.705D-04-0.979D-04-0.357D-03 0.567D-03 0.358D-03
 Coeff:     -0.182D-03-0.288D-02-0.255D-02 0.145D-01 0.154D-01-0.240D-01
 Coeff:     -0.302D-01 0.320D-01 0.122D+00 0.611D-01-0.318D+00-0.235D+00
 Coeff:      0.449D+00 0.919D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.14D-09 MaxDP=1.51D-06 DE=-1.00D-11 OVMax= 9.05D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.94D-09    CP:  1.00D+00  1.38D+00  1.43D+00
 E= -3057.96265653111     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 2.10D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -3057.96265653119     IErMin=20 ErrMin= 2.10D-09
 ErrMax= 2.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 6.94D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-04 0.263D-04 0.414D-04-0.126D-03-0.674D-04 0.189D-03
 Coeff-Com:  0.522D-03-0.921D-03-0.705D-02 0.300D-02 0.920D-02-0.319D-03
 Coeff-Com: -0.343D-01-0.206D-01 0.797D-01 0.123D+00-0.102D+00-0.275D+00
 Coeff-Com:  0.204D+00 0.102D+01
 Coeff:      0.126D-04 0.263D-04 0.414D-04-0.126D-03-0.674D-04 0.189D-03
 Coeff:      0.522D-03-0.921D-03-0.705D-02 0.300D-02 0.920D-02-0.319D-03
 Coeff:     -0.343D-01-0.206D-01 0.797D-01 0.123D+00-0.102D+00-0.275D+00
 Coeff:      0.204D+00 0.102D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.02D-09 MaxDP=8.90D-07 DE=-5.37D-11 OVMax= 2.65D-07

 Error on total polarization charges =  0.01656
 SCF Done:  E(UBHandHLYP) =  -3057.96265653     A.U. after   24 cycles
            NFock= 24  Conv=0.30D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053151626104D+03 PE=-1.246907591021D+04 EE= 3.741498415336D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Sat Jun 12 03:48:03 2021, MaxMem=  4294967296 cpu:     15233.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10756921D+03


 **** Warning!!: The largest beta MO coefficient is  0.10701313D+03

 Leave Link  801 at Sat Jun 12 03:48:03 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Sat Jun 12 03:48:05 2021, MaxMem=  4294967296 cpu:        31.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jun 12 03:48:05 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jun 12 04:09:21 2021, MaxMem=  4294967296 cpu:     20356.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.39D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.49D+01 5.56D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.01D-01 9.37D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.10D-03 5.03D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 2.91D-05 6.06D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.69D-07 3.82D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.31D-09 2.70D-06.
     40 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 2.00D-11 2.14D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.92D-13 2.21D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.05D-15 3.90D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   990 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.72 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jun 12 06:18:09 2021, MaxMem=  4294967296 cpu:    123581.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Sat Jun 12 06:18:34 2021, MaxMem=  4294967296 cpu:       393.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jun 12 06:18:34 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jun 12 06:31:58 2021, MaxMem=  4294967296 cpu:     12871.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-6.77038662D-02 1.86138645D+00-5.38995851D+00
 Polarizability= 2.63460040D+02 5.21471515D+00 2.32316269D+02
                 4.35258235D-01-1.03198441D+00 2.17388241D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012645   -0.000009904   -0.000011630
      2        6           0.000013012    0.000008410    0.000007351
      3        6          -0.000004054   -0.000002429    0.000006163
      4        1          -0.000001480    0.000000367    0.000001606
      5        1          -0.000002018   -0.000001112    0.000004133
      6        1          -0.000004193   -0.000000108    0.000008541
      7        6           0.000010894    0.000002008   -0.000005542
      8        1           0.000006706   -0.000001658    0.000005025
      9        1           0.000001948   -0.000001624    0.000001308
     10        1           0.000000713   -0.000002737   -0.000000416
     11        6           0.000007678   -0.000013060   -0.000014881
     12        8           0.000006113   -0.000019810    0.000011543
     13        7           0.000011328   -0.000007725   -0.000007059
     14        1          -0.000006642   -0.000012430    0.000002319
     15        1           0.000028118    0.000012507    0.000006880
     16       29          -0.000001937   -0.000013993    0.000019853
     17        1          -0.000004208   -0.000001769    0.000000260
     18        1          -0.000005588   -0.000000809   -0.000003835
     19        1          -0.000000202    0.000005407   -0.000001143
     20        6          -0.000001515    0.000004698    0.000000094
     21        6          -0.000002719    0.000005468    0.000006041
     22        1           0.000003905    0.000000226   -0.000000284
     23        6           0.000001650    0.000004098   -0.000002620
     24        1           0.000000404    0.000004252   -0.000002181
     25        8           0.000002986   -0.000002265   -0.000013063
     26        6           0.000011292    0.000003912   -0.000008804
     27        1          -0.000002943    0.000005588   -0.000001003
     28        7          -0.000003626   -0.000001174   -0.000025953
     29        6           0.000027624    0.000006329   -0.000005498
     30        8          -0.000014011    0.000005448    0.000011375
     31        1           0.000003094    0.000007097   -0.000011729
     32        1           0.000000764    0.000003679   -0.000003748
     33        8          -0.000012433    0.000003462   -0.000017961
     34        8           0.000015056    0.000016258   -0.000049645
     35       17          -0.000010385    0.000007197    0.000003973
     36        1          -0.000007620    0.000001708    0.000027076
     37        1          -0.000002926    0.000003273    0.000004802
     38        1           0.000005759   -0.000011259    0.000004532
     39        1          -0.000044040   -0.000004182   -0.000014894
     40        1           0.000002080    0.000001141    0.000007038
     41        1          -0.000002747   -0.000007205    0.000000411
     42        8           0.000004891   -0.000010957    0.000010854
     43        1          -0.000006968    0.000006654    0.000001511
     44        1          -0.000015493   -0.000000493    0.000016745
     45        1          -0.000017459    0.000012384   -0.000010234
     46        1           0.000021838   -0.000004868    0.000042688
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000049645 RMS     0.000011311
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jun 12 06:31:58 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000051673 RMS     0.000010632
 Search for a local minimum.
 Step number   5 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10632D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.45D-05 DEPred=-6.06D-05 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 1.34D-01 DXNew= 4.2426D-01 4.0232D-01
 Trust test= 1.06D+00 RLast= 1.34D-01 DXMaxT set to 4.02D-01
 ITU=  1  0 -1  1  0
     Eigenvalues ---    0.00030   0.00038   0.00081   0.00100   0.00148
     Eigenvalues ---    0.00166   0.00175   0.00208   0.00228   0.00267
     Eigenvalues ---    0.00294   0.00331   0.00346   0.00399   0.00428
     Eigenvalues ---    0.00508   0.00651   0.00952   0.01083   0.01220
     Eigenvalues ---    0.01453   0.01604   0.01947   0.01955   0.01990
     Eigenvalues ---    0.02269   0.02444   0.02868   0.03111   0.03316
     Eigenvalues ---    0.03364   0.03624   0.03707   0.03962   0.04006
     Eigenvalues ---    0.04232   0.04386   0.04396   0.04520   0.04721
     Eigenvalues ---    0.04723   0.04733   0.04784   0.04853   0.04865
     Eigenvalues ---    0.04888   0.04948   0.04975   0.05074   0.05237
     Eigenvalues ---    0.05305   0.05338   0.05829   0.05856   0.06331
     Eigenvalues ---    0.06630   0.07131   0.07729   0.07888   0.08377
     Eigenvalues ---    0.09606   0.10455   0.10772   0.12306   0.12681
     Eigenvalues ---    0.12723   0.13100   0.13116   0.13534   0.13877
     Eigenvalues ---    0.13966   0.14484   0.14719   0.15008   0.15302
     Eigenvalues ---    0.15765   0.15900   0.15933   0.16452   0.16770
     Eigenvalues ---    0.17371   0.17980   0.19192   0.19431   0.19638
     Eigenvalues ---    0.20875   0.21021   0.24679   0.25369   0.25772
     Eigenvalues ---    0.26165   0.28848   0.29035   0.30720   0.31344
     Eigenvalues ---    0.32112   0.32332   0.32984   0.34303   0.34811
     Eigenvalues ---    0.34927   0.34987   0.35014   0.35209   0.35301
     Eigenvalues ---    0.35388   0.35497   0.35537   0.35543   0.35651
     Eigenvalues ---    0.35978   0.36190   0.36360   0.36380   0.36468
     Eigenvalues ---    0.37175   0.40778   0.45075   0.46932   0.47368
     Eigenvalues ---    0.47815   0.47910   0.49096   0.54708   0.55036
     Eigenvalues ---    0.55116   0.57287   0.57519   0.57972   0.67977
     Eigenvalues ---    0.86149   0.88683
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-1.40406676D-07.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  6.45D-05 SmlDif=  1.00D-05
 RMS Error=  0.9361212993D-04 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.04088   -0.04088
 Iteration  1 RMS(Cart)=  0.00331287 RMS(Int)=  0.00004648
 Iteration  2 RMS(Cart)=  0.00003786 RMS(Int)=  0.00003379
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003379
 ITry= 1 IFail=0 DXMaxC= 2.09D-02 DCOld= 1.00D+10 DXMaxT= 4.02D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92518   0.00003  -0.00002   0.00012   0.00011   2.92529
    R2        2.85582   0.00002  -0.00001   0.00000  -0.00001   2.85582
    R3        2.79340   0.00001  -0.00001  -0.00014  -0.00015   2.79325
    R4        2.05002   0.00000   0.00002  -0.00003  -0.00001   2.05001
    R5        2.88088  -0.00001   0.00001  -0.00006  -0.00005   2.88082
    R6        2.88537   0.00001   0.00001   0.00001   0.00002   2.88539
    R7        2.05292   0.00000  -0.00001   0.00005   0.00004   2.05296
    R8        2.04897   0.00000   0.00000   0.00003   0.00003   2.04900
    R9        2.04987   0.00000   0.00000   0.00001   0.00000   2.04987
   R10        2.05270  -0.00001   0.00000  -0.00003  -0.00003   2.05268
   R11        2.05138   0.00000   0.00001   0.00000   0.00000   2.05139
   R12        2.05392   0.00000   0.00000  -0.00001  -0.00001   2.05391
   R13        2.04985   0.00000   0.00000   0.00000   0.00000   2.04985
   R14        2.28507   0.00001  -0.00001   0.00004   0.00003   2.28510
   R15        2.46746   0.00000  -0.00001   0.00000  -0.00001   2.46746
   R16        3.82012   0.00000   0.00025   0.00120   0.00146   3.82158
   R17        1.90414  -0.00001   0.00001  -0.00004  -0.00002   1.90411
   R18        1.90599  -0.00001   0.00000   0.00001   0.00001   1.90601
   R19        3.84869   0.00003  -0.00003  -0.00071  -0.00074   3.84794
   R20        3.80831  -0.00001   0.00000  -0.00046  -0.00046   3.80785
   R21        4.20066   0.00004   0.00054   0.00270   0.00324   4.20390
   R22        4.46113   0.00000   0.00014   0.00038   0.00052   4.46165
   R23        2.05642   0.00000   0.00001   0.00000   0.00001   2.05642
   R24        2.04873   0.00000   0.00000  -0.00002  -0.00002   2.04871
   R25        2.05512   0.00000   0.00000   0.00000   0.00000   2.05511
   R26        2.88565   0.00000   0.00001   0.00002   0.00003   2.88567
   R27        2.05013   0.00000   0.00000   0.00000   0.00000   2.05012
   R28        2.88703  -0.00001   0.00000  -0.00001  -0.00001   2.88702
   R29        2.91856   0.00001   0.00003   0.00016   0.00019   2.91875
   R30        2.05559   0.00000   0.00000   0.00001   0.00001   2.05560
   R31        2.04325   0.00000  -0.00001  -0.00003  -0.00004   2.04322
   R32        2.05095   0.00000   0.00000  -0.00001  -0.00001   2.05094
   R33        2.47267   0.00000  -0.00002  -0.00001  -0.00003   2.47265
   R34        1.81454   0.00001   0.00000   0.00002   0.00002   1.81456
   R35        2.77865  -0.00001   0.00000  -0.00008  -0.00008   2.77858
   R36        2.87396   0.00001   0.00000   0.00001   0.00000   2.87397
   R37        2.05606  -0.00001  -0.00001  -0.00002  -0.00003   2.05603
   R38        1.90771  -0.00001  -0.00001   0.00001   0.00001   1.90772
   R39        1.91941   0.00001  -0.00001   0.00006   0.00005   1.91946
   R40        2.28156  -0.00001   0.00002  -0.00003  -0.00001   2.28155
   R41        1.79960   0.00000   0.00000  -0.00001  -0.00001   1.79959
   R42        1.80875   0.00001  -0.00002   0.00001  -0.00001   1.80874
   R43        3.70158   0.00001   0.00014  -0.00149  -0.00135   3.70023
   R44        1.80266  -0.00002  -0.00001  -0.00009  -0.00010   1.80256
   R45        1.80302   0.00002   0.00000  -0.00006  -0.00006   1.80296
   R46        1.81510  -0.00001   0.00000  -0.00001  -0.00001   1.81508
    A1        1.95688   0.00001   0.00005   0.00003   0.00008   1.95695
    A2        1.93417  -0.00002   0.00014  -0.00045  -0.00031   1.93386
    A3        1.89595   0.00000  -0.00005   0.00018   0.00013   1.89608
    A4        1.88414   0.00002  -0.00013   0.00015   0.00002   1.88417
    A5        1.87009  -0.00001   0.00003  -0.00005  -0.00002   1.87007
    A6        1.92160   0.00000  -0.00004   0.00016   0.00012   1.92172
    A7        1.97881   0.00000  -0.00008   0.00026   0.00018   1.97899
    A8        1.91450   0.00001   0.00001  -0.00004  -0.00003   1.91447
    A9        1.85821   0.00000   0.00009  -0.00021  -0.00012   1.85809
   A10        1.91648  -0.00001   0.00000   0.00008   0.00008   1.91657
   A11        1.89222   0.00000   0.00001  -0.00016  -0.00015   1.89208
   A12        1.90140   0.00000  -0.00003   0.00005   0.00002   1.90142
   A13        1.96494   0.00000  -0.00001  -0.00003  -0.00004   1.96490
   A14        1.90132   0.00000   0.00002  -0.00002   0.00000   1.90132
   A15        1.94673   0.00000  -0.00001   0.00003   0.00002   1.94675
   A16        1.87606   0.00000   0.00000  -0.00002  -0.00002   1.87604
   A17        1.88825   0.00000   0.00000   0.00003   0.00003   1.88828
   A18        1.88358   0.00000   0.00000   0.00002   0.00001   1.88360
   A19        1.97976   0.00000   0.00003  -0.00011  -0.00008   1.97968
   A20        1.93107   0.00000   0.00001   0.00000   0.00001   1.93108
   A21        1.91277   0.00000  -0.00002   0.00005   0.00003   1.91279
   A22        1.88247   0.00000   0.00002  -0.00002   0.00000   1.88247
   A23        1.86851   0.00000  -0.00004   0.00008   0.00004   1.86855
   A24        1.88603   0.00000  -0.00001   0.00001   0.00000   1.88602
   A25        2.15009   0.00000  -0.00003   0.00006   0.00003   2.15012
   A26        1.98332   0.00001   0.00005  -0.00008  -0.00003   1.98329
   A27        2.14976   0.00000  -0.00002   0.00002   0.00000   2.14976
   A28        2.54627   0.00003  -0.00011  -0.00155  -0.00166   2.54460
   A29        1.91292   0.00000   0.00003   0.00009   0.00012   1.91303
   A30        1.91176  -0.00001  -0.00009   0.00019   0.00010   1.91186
   A31        2.02540   0.00002   0.00024  -0.00064  -0.00041   2.02500
   A32        1.85388   0.00000  -0.00009   0.00053   0.00044   1.85432
   A33        1.87508  -0.00001   0.00032   0.00080   0.00112   1.87620
   A34        1.87690   0.00001  -0.00043  -0.00086  -0.00129   1.87561
   A35        1.52386   0.00005   0.00011  -0.00395  -0.00384   1.52002
   A36        1.63462  -0.00001   0.00026   0.00060   0.00087   1.63549
   A37        1.52840  -0.00003  -0.00016   0.00289   0.00273   1.53113
   A38        1.59693  -0.00001  -0.00022   0.00046   0.00024   1.59717
   A39        1.88966   0.00000   0.00000  -0.00001  -0.00002   1.88965
   A40        1.97243   0.00001   0.00004   0.00006   0.00011   1.97254
   A41        1.87266   0.00000   0.00000   0.00000  -0.00001   1.87266
   A42        1.94027   0.00000  -0.00002  -0.00004  -0.00007   1.94020
   A43        1.87880   0.00000   0.00000   0.00002   0.00002   1.87882
   A44        1.90657   0.00000  -0.00001  -0.00003  -0.00004   1.90653
   A45        1.88767   0.00000   0.00002   0.00001   0.00003   1.88770
   A46        1.90092   0.00000  -0.00001   0.00007   0.00006   1.90099
   A47        1.88638   0.00000  -0.00003   0.00011   0.00008   1.88646
   A48        1.90269   0.00000  -0.00004  -0.00010  -0.00014   1.90255
   A49        1.94393   0.00000  -0.00001  -0.00014  -0.00015   1.94378
   A50        1.94101   0.00000   0.00007   0.00006   0.00012   1.94113
   A51        1.92329  -0.00001   0.00000  -0.00006  -0.00006   1.92324
   A52        1.96677   0.00000   0.00002   0.00005   0.00007   1.96684
   A53        1.91446   0.00000  -0.00003  -0.00005  -0.00007   1.91438
   A54        1.89156   0.00000   0.00001   0.00002   0.00003   1.89160
   A55        1.87952   0.00000   0.00000  -0.00001  -0.00002   1.87950
   A56        1.88582   0.00000   0.00000   0.00004   0.00004   1.88586
   A57        1.91413   0.00000   0.00001   0.00005   0.00006   1.91418
   A58        2.00385   0.00000  -0.00004  -0.00010  -0.00015   2.00370
   A59        2.01287   0.00001  -0.00002   0.00003   0.00001   2.01288
   A60        1.89179  -0.00001  -0.00001  -0.00040  -0.00041   1.89138
   A61        1.85990  -0.00001   0.00008  -0.00009  -0.00001   1.85989
   A62        1.85755   0.00000   0.00003   0.00028   0.00031   1.85786
   A63        1.82366   0.00000  -0.00002   0.00035   0.00033   1.82398
   A64        2.01280   0.00000   0.00007   0.00009   0.00017   2.01296
   A65        1.82087   0.00001  -0.00012  -0.00037  -0.00048   1.82039
   A66        1.90596  -0.00001   0.00004   0.00029   0.00033   1.90629
   A67        1.92416  -0.00001   0.00004  -0.00030  -0.00026   1.92390
   A68        1.92617   0.00001  -0.00003   0.00014   0.00012   1.92629
   A69        1.86603   0.00000   0.00000   0.00011   0.00011   1.86613
   A70        2.01478   0.00000  -0.00003  -0.00007  -0.00010   2.01468
   A71        2.13293  -0.00001  -0.00001  -0.00002  -0.00003   2.13290
   A72        2.13514   0.00001   0.00004   0.00009   0.00013   2.13527
   A73        1.85857   0.00000   0.00000   0.00007   0.00008   1.85865
   A74        2.27263   0.00000  -0.00027   0.00084   0.00057   2.27320
   A75        1.76048   0.00002   0.00007   0.00030   0.00036   1.76084
   A76        2.17735  -0.00003  -0.00006   0.00395   0.00359   2.18094
   A77        2.19316   0.00003   0.00059   0.00656   0.00685   2.20001
   A78        1.87249   0.00001   0.00000   0.00073   0.00042   1.87291
   A79        2.52916  -0.00001  -0.00009  -0.00149  -0.00159   2.52758
   A80        1.92920  -0.00001  -0.00002  -0.00001  -0.00003   1.92917
   A81        2.78220   0.00002   0.00004   0.00220   0.00223   2.78442
   A82        3.23155  -0.00002   0.00005   0.00106   0.00111   3.23266
   A83        3.12533  -0.00004  -0.00038   0.00335   0.00297   3.12830
   A84        3.16109   0.00003   0.00009  -0.00024  -0.00015   3.16095
   A85        3.17144   0.00002  -0.00003   0.00029   0.00027   3.17171
    D1        0.80103  -0.00001   0.00038  -0.00242  -0.00204   0.79899
    D2        2.95036  -0.00001   0.00033  -0.00216  -0.00183   2.94852
    D3       -1.27804  -0.00001   0.00035  -0.00224  -0.00189  -1.27993
    D4        2.90766   0.00000   0.00034  -0.00253  -0.00218   2.90548
    D5       -1.22621   0.00000   0.00029  -0.00226  -0.00197  -1.22817
    D6        0.82859   0.00000   0.00032  -0.00234  -0.00203   0.82656
    D7       -1.26234   0.00000   0.00035  -0.00249  -0.00214  -1.26449
    D8        0.88698  -0.00001   0.00029  -0.00223  -0.00193   0.88505
    D9        2.94177   0.00000   0.00032  -0.00231  -0.00199   2.93978
   D10        1.66849  -0.00001   0.00021  -0.00141  -0.00120   1.66730
   D11       -1.47932  -0.00001   0.00012  -0.00094  -0.00082  -1.48014
   D12       -0.46684   0.00000   0.00010  -0.00097  -0.00087  -0.46771
   D13        2.66854   0.00001   0.00000  -0.00049  -0.00049   2.66804
   D14       -2.53604   0.00000   0.00020  -0.00121  -0.00101  -2.53705
   D15        0.59933   0.00000   0.00010  -0.00073  -0.00063   0.59870
   D16        0.42689  -0.00001   0.00057   0.00057   0.00114   0.42803
   D17        2.45437  -0.00002   0.00042   0.00137   0.00179   2.45616
   D18       -1.70021   0.00000  -0.00005  -0.00009  -0.00015  -1.70036
   D19        2.57611   0.00000   0.00063   0.00042   0.00105   2.57716
   D20       -1.67959  -0.00001   0.00049   0.00122   0.00170  -1.67789
   D21        0.44901   0.00000   0.00001  -0.00024  -0.00023   0.44877
   D22       -1.67108   0.00000   0.00057   0.00053   0.00110  -1.66997
   D23        0.35641  -0.00001   0.00043   0.00133   0.00175   0.35816
   D24        2.48501   0.00000  -0.00005  -0.00013  -0.00018   2.48483
   D25       -1.12476   0.00000  -0.00007   0.00073   0.00065  -1.12411
   D26        3.07917   0.00000  -0.00008   0.00079   0.00071   3.07987
   D27        1.00182   0.00000  -0.00008   0.00076   0.00068   1.00249
   D28        3.01019   0.00000  -0.00003   0.00053   0.00051   3.01069
   D29        0.93093   0.00000  -0.00003   0.00059   0.00056   0.93149
   D30       -1.14642   0.00000  -0.00004   0.00056   0.00053  -1.14589
   D31        0.93467   0.00000   0.00000   0.00051   0.00052   0.93519
   D32       -1.14458   0.00000   0.00000   0.00057   0.00057  -1.14401
   D33        3.06125   0.00000   0.00000   0.00054   0.00054   3.06179
   D34        0.97867   0.00000   0.00046  -0.00100  -0.00054   0.97813
   D35       -1.13945   0.00000   0.00040  -0.00089  -0.00049  -1.13994
   D36        3.06571   0.00000   0.00042  -0.00094  -0.00052   3.06519
   D37       -3.11887   0.00001   0.00037  -0.00064  -0.00027  -3.11914
   D38        1.04619   0.00000   0.00031  -0.00053  -0.00023   1.04597
   D39       -1.03183   0.00000   0.00032  -0.00057  -0.00025  -1.03208
   D40       -1.04901   0.00000   0.00036  -0.00075  -0.00039  -1.04939
   D41        3.11606   0.00000   0.00030  -0.00064  -0.00034   3.11572
   D42        1.03803   0.00000   0.00032  -0.00068  -0.00037   1.03767
   D43        3.08262   0.00000  -0.00032  -0.00360  -0.00391   3.07871
   D44       -0.05216  -0.00001  -0.00022  -0.00412  -0.00433  -0.05649
   D45        3.10754   0.00000   0.00015  -0.00019  -0.00004   3.10750
   D46       -0.04027   0.00001   0.00006   0.00028   0.00034  -0.03993
   D47       -3.05478  -0.00001  -0.00035   0.00542   0.00508  -3.04971
   D48       -1.65182  -0.00002   0.00046   0.00011   0.00057  -1.65125
   D49        1.51931   0.00000   0.00043   0.00048   0.00090   1.52021
   D50        2.48433  -0.00002   0.00001  -0.00019  -0.00018   2.48415
   D51       -0.62773   0.00000  -0.00002   0.00018   0.00015  -0.62758
   D52        0.49515  -0.00001   0.00017  -0.00077  -0.00061   0.49454
   D53       -2.61692   0.00001   0.00013  -0.00040  -0.00027  -2.61718
   D54       -2.58153  -0.00001   0.00008   0.00249   0.00257  -2.57895
   D55        1.56625  -0.00001   0.00004   0.00297   0.00301   1.56927
   D56       -0.43389   0.00000   0.00010   0.00263   0.00273  -0.43116
   D57        1.52654   0.00000  -0.00039   0.00181   0.00142   1.52796
   D58       -0.60886   0.00000  -0.00043   0.00230   0.00186  -0.60700
   D59       -2.60900   0.00001  -0.00037   0.00195   0.00158  -2.60742
   D60       -0.46551   0.00000  -0.00023   0.00138   0.00115  -0.46436
   D61       -2.60092   0.00000  -0.00028   0.00187   0.00159  -2.59933
   D62        1.68213   0.00000  -0.00022   0.00152   0.00131   1.68344
   D63       -0.97160   0.00001  -0.00043   0.00193   0.00151  -0.97009
   D64       -3.08458   0.00002  -0.00043   0.00251   0.00208  -3.08250
   D65        1.20869   0.00002  -0.00038   0.00244   0.00206   1.21074
   D66        2.14015  -0.00001  -0.00040   0.00164   0.00124   2.14139
   D67        0.02716   0.00000  -0.00040   0.00221   0.00181   0.02898
   D68       -1.96275   0.00000  -0.00035   0.00214   0.00179  -1.96097
   D69        1.53559  -0.00001  -0.00018   0.02653   0.02638   1.56197
   D70       -1.26647  -0.00004  -0.00220  -0.01988  -0.02211  -1.28857
   D71       -1.58385   0.00003  -0.00009   0.02635   0.02630  -1.55755
   D72        1.89728  -0.00001  -0.00211  -0.02005  -0.02219   1.87509
   D73       -0.95022   0.00000  -0.00008   0.00004  -0.00004  -0.95026
   D74       -3.01468   0.00000  -0.00006   0.00001  -0.00006  -3.01473
   D75        1.12026   0.00000  -0.00011   0.00010  -0.00001   1.12024
   D76       -3.07928   0.00000  -0.00009   0.00004  -0.00005  -3.07933
   D77        1.13944   0.00000  -0.00007   0.00001  -0.00006   1.13938
   D78       -1.00881   0.00000  -0.00012   0.00010  -0.00002  -1.00883
   D79        1.13305   0.00000  -0.00006   0.00006  -0.00001   1.13305
   D80       -0.93141   0.00000  -0.00005   0.00003  -0.00002  -0.93143
   D81       -3.07965   0.00001  -0.00010   0.00012   0.00002  -3.07964
   D82       -3.08897   0.00000   0.00001  -0.00063  -0.00062  -3.08960
   D83        1.07901   0.00000  -0.00002  -0.00066  -0.00068   1.07833
   D84       -1.02265   0.00000  -0.00002  -0.00071  -0.00072  -1.02337
   D85       -1.03286   0.00000   0.00001  -0.00064  -0.00063  -1.03348
   D86        3.13513   0.00000  -0.00002  -0.00066  -0.00068   3.13445
   D87        1.03347   0.00000  -0.00002  -0.00071  -0.00073   1.03274
   D88        1.11714   0.00000   0.00001  -0.00085  -0.00084   1.11630
   D89       -0.99806   0.00000  -0.00001  -0.00087  -0.00089  -0.99895
   D90       -3.09972   0.00000  -0.00001  -0.00092  -0.00094  -3.10066
   D91        1.43091   0.00000  -0.00012  -0.00024  -0.00035   1.43056
   D92       -0.74192   0.00000  -0.00017  -0.00004  -0.00022  -0.74214
   D93       -2.77843   0.00000  -0.00013  -0.00022  -0.00035  -2.77878
   D94       -0.64034   0.00000  -0.00012  -0.00023  -0.00035  -0.64069
   D95       -2.81316   0.00000  -0.00017  -0.00004  -0.00021  -2.81338
   D96        1.43351  -0.00001  -0.00013  -0.00022  -0.00035   1.43317
   D97       -2.76652   0.00000  -0.00011  -0.00004  -0.00015  -2.76667
   D98        1.34384   0.00000  -0.00017   0.00015  -0.00002   1.34382
   D99       -0.69267   0.00000  -0.00012  -0.00003  -0.00015  -0.69282
   D100      -3.10459   0.00001   0.00014   0.00015   0.00030  -3.10429
   D101       0.00980   0.00000   0.00002   0.00006   0.00008   0.00987
   D102      -2.82734  -0.00001   0.00089   0.00008   0.00096  -2.82638
   D103      -0.77137  -0.00001   0.00081  -0.00055   0.00026  -0.77111
   D104       1.28609   0.00000   0.00081  -0.00051   0.00030   1.28639
   D105      -0.57596   0.00000   0.00089  -0.00003   0.00086  -0.57510
   D106       1.48001   0.00000   0.00081  -0.00066   0.00015   1.48016
   D107      -2.74572   0.00001   0.00081  -0.00062   0.00020  -2.74552
   D108       1.36292   0.00000   0.00092   0.00044   0.00136   1.36427
   D109      -2.86430   0.00000   0.00084  -0.00018   0.00065  -2.86365
   D110      -0.80684   0.00001   0.00084  -0.00015   0.00069  -0.80614
   D111      -0.49086  -0.00001  -0.00071  -0.00371  -0.00442  -0.49528
   D112       2.67798   0.00000  -0.00059  -0.00360  -0.00419   2.67379
   D113      -2.73700  -0.00001  -0.00070  -0.00352  -0.00422  -2.74122
   D114       0.43184  -0.00001  -0.00058  -0.00341  -0.00399   0.42785
   D115       1.58383  -0.00001  -0.00076  -0.00394  -0.00470   1.57913
   D116      -1.53052  -0.00001  -0.00063  -0.00384  -0.00447  -1.53499
   D117       0.36165   0.00000  -0.00089  -0.01287  -0.01377   0.34788
   D118       2.59155   0.00000  -0.00080  -0.01243  -0.01323   2.57832
   D119      -1.59876  -0.00001  -0.00077  -0.01264  -0.01342  -1.61218
   D120       2.59513   0.00000   0.00013  -0.00205  -0.00191   2.59322
   D121       0.18764  -0.00001   0.00041  -0.00330  -0.00289   0.18475
   D122      -2.49516   0.00000   0.00082   0.01273   0.01356  -2.48160
   D123      -0.35301   0.00001   0.00070   0.01382   0.01452  -0.33849
         Item               Value     Threshold  Converged?
 Maximum Force            0.000052     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.020874     0.001800     NO 
 RMS     Displacement     0.003316     0.001200     NO 
 Predicted change in Energy=-1.111545D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jun 12 06:32:00 2021, MaxMem=  4294967296 cpu:        23.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.030162    0.159580   -0.790155
      2          6           0        3.909215    0.520912    0.431729
      3          6           0        4.932921   -0.553769    0.779698
      4          1           0        4.470708   -1.483042    1.093511
      5          1           0        5.547541   -0.201669    1.601244
      6          1           0        5.587913   -0.767486   -0.060067
      7          6           0        4.618671    1.849376    0.180272
      8          1           0        3.939795    2.664083   -0.051657
      9          1           0        5.322953    1.757922   -0.642489
     10          1           0        5.172747    2.139364    1.066589
     11          6           0        2.515018   -1.259460   -0.721000
     12          8           0        1.425629   -1.547617   -0.282351
     13          7           0        1.864382    1.063485   -0.883809
     14          1           0        2.073186    1.933722   -0.420806
     15          1           0        1.691980    1.292640   -1.850800
     16         29           0        0.121398    0.357365   -0.102983
     17          1           0       -4.289670    0.576046    1.278424
     18          1           0       -3.409650   -1.599311    2.054781
     19          1           0       -3.950308   -2.368821    0.567241
     20          6           0       -4.144364   -1.552383    1.258957
     21          6           0       -4.155836   -0.207693    0.535424
     22          1           0       -5.248359   -0.985099   -1.157679
     23          6           0       -5.334308   -0.175512   -0.436264
     24          1           0       -5.403060    0.757809   -0.977769
     25          8           0       -3.608761    2.237248   -0.765528
     26          6           0       -2.820345    0.048810   -0.196873
     27          1           0       -5.116997   -1.725325    1.707330
     28          7           0       -1.626061   -0.436998    0.509974
     29          6           0       -2.547289    1.499410   -0.563132
     30          8           0       -1.427950    1.934360   -0.687955
     31          1           0       -3.342392    3.123219   -1.022694
     32          1           0       -6.261872   -0.316979    0.109183
     33          8           0       -0.786466   -3.241287    0.356421
     34          8           0       -0.387783   -0.330718   -2.156312
     35         17           0        0.602024    1.137148    2.073085
     36          1           0       -0.163512   -1.184393   -2.518003
     37          1           0       -1.067869   -4.009981   -0.130203
     38          1           0        0.097256   -3.035362    0.051859
     39          1           0       -0.655102    0.224770   -2.884494
     40          1           0        3.232982    0.636155    1.274137
     41          1           0        3.635017    0.236885   -1.687373
     42          8           0        3.354842   -2.144468   -1.186149
     43          1           0        2.996254   -3.030658   -1.093183
     44          1           0       -2.846956   -0.472886   -1.151270
     45          1           0       -1.678705   -0.197986    1.489377
     46          1           0       -1.570455   -1.449739    0.455378
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547997   0.000000
     3  C    2.567839   1.524466   0.000000
     4  H    2.884714   2.183819   1.084282   0.000000
     5  H    3.490915   2.138692   1.084744   1.749079   0.000000
     6  H    2.816836   2.172524   1.086229   1.758098   1.755487
     7  C    2.514060   1.526884   2.496632   3.458455   2.662470
     8  H    2.765022   2.197220   3.468720   4.334965   3.678242
     9  H    2.798820   2.163976   2.742017   3.774105   2.987437
    10  H    3.457993   2.149174   2.718969   3.689907   2.430384
    11  C    1.511234   2.538167   2.931953   2.677156   3.963324
    12  O    2.397271   3.310124   3.796943   3.342106   4.727543
    13  N    1.478127   2.491258   3.846908   4.145785   4.619714
    14  H    2.049342   2.468572   3.975790   4.440219   4.551892
    15  H    2.049274   3.274390   4.564257   4.908636   5.386549
    16  Cu   2.995368   3.828866   4.975946   4.871878   5.714887
    17  H    7.617900   8.242672   9.304912   9.001015   9.873184
    18  H    7.256620   7.790727   8.503969   7.939622   9.076913
    19  H    7.547336   8.375023   9.069250   8.483813   9.796674
    20  C    7.655292   8.357212   9.144617   8.616940   9.791558
    21  C    7.316462   8.098559   9.098623   8.738149   9.761738
    22  H    8.365362   9.415702  10.372943   9.988798  11.170357
    23  C    8.378657   9.310270  10.345900  10.009406  11.070987
    24  H    8.456496   9.421320  10.566051  10.334550  11.291040
    25  O    6.956479   7.803793   9.117995   9.087046   9.766667
    26  C    5.881555   6.775323   7.837725   7.561159   8.562563
    27  H    8.727342   9.388570  10.160409   9.610389  10.773354
    28  N    4.871001   5.618095   6.565564   6.213318   7.259946
    29  C    5.740613   6.605577   7.872247   7.803318   8.550115
    30  O    4.799485   5.633547   6.986091   7.046022   7.645948
    31  H    7.031833   7.840481   9.233074   9.313458   9.847377
    32  H    9.347610  10.210637  11.217355  10.840521  11.903856
    33  O    5.239006   6.017411   6.333507   5.592192   7.135019
    34  O    3.713371   5.087968   6.081102   5.957696   7.025948
    35  Cl   3.879386   3.743169   4.825839   4.774064   5.145212
    36  H    3.871857   5.309999   6.102962   5.882876   7.109857
    37  H    5.883420   6.753971   6.984469   6.209568   7.827183
    38  H    4.417984   5.227085   5.483768   4.756241   6.335299
    39  H    4.239301   5.649603   6.727438   6.709327   7.666581
    40  H    2.128277   1.086381   2.133116   2.460811   2.483170
    41  H    1.084816   2.155562   2.897607   3.374884   3.829501
    42  O    2.360268   3.166877   2.980807   2.622878   4.043755
    43  H    3.204776   3.971461   3.659691   3.057901   4.666067
    44  H    5.922072   7.009947   8.016337   7.720600   8.838409
    45  H    5.243811   5.732389   6.659116   6.294710   7.227113
    46  H    5.030599   5.823298   6.572811   6.074864   7.316867
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.800921   0.000000
     8  H    3.806839   1.085546   0.000000
     9  H    2.605207   1.086882   1.755943   0.000000
    10  H    3.145075   1.084735   1.745272   1.757557   0.000000
    11  C    3.181439   3.860376   4.227552   4.122530   4.670225
    12  O    4.240592   4.684986   4.910465   5.123029   5.427187
    13  N    4.230329   3.055487   2.749859   3.535843   3.988338
    14  H    4.447467   2.616849   2.038118   3.262059   3.444111
    15  H    4.757008   3.605652   3.189112   3.854927   4.619938
    16  Cu   5.581211   4.746766   4.461360   5.413760   5.482658
    17  H   10.057996   9.065640   8.593782   9.873664   9.593027
    18  H    9.280121   8.936507   8.753739   9.736767   9.413381
    19  H    9.692030   9.558782   9.379065  10.221879  10.188385
    20  C    9.852568   9.461834   9.211401  10.208022  10.023700
    21  C    9.777966   9.019403   8.609936   9.751849   9.633964
    22  H   10.893893  10.352905   9.947964  10.933537  11.104462
    23  C   10.944719  10.175563   9.706709  10.833186  10.863490
    24  H   11.134190  10.147299   9.580214  10.777755  10.859824
    25  O    9.700768   8.290694   7.594240   8.945412   8.971126
    26  C    8.448897   7.663109   7.249844   8.332643   8.358006
    27  H   10.892027  10.483016  10.216967  11.253765  11.010232
    28  N    7.244004   6.658295   6.396162   7.377984   7.291862
    29  C    8.460106   7.212912   6.610622   7.874886   7.916090
    30  O    7.544305   6.109228   5.454361   6.753361   6.832982
    31  H    9.788492   8.151584   7.360975   8.780478   8.822735
    32  H   11.859554  11.094339  10.629516  11.793151  11.734597
    33  O    6.850245   7.427071   7.574791   7.957067   8.060271
    34  O    6.347752   5.939446   5.668010   6.266305   6.885339
    35  Cl   5.747787   4.497051   4.241082   5.481503   4.786333
    36  H    6.268505   6.273254   6.142537   6.502005   7.236872
    37  H    7.403927   8.170997   8.344219   8.624022   8.842627
    38  H    5.941642   6.657353   6.874554   7.124999   7.319022
    39  H    6.923669   6.312275   5.923537   6.566146   7.296612
    40  H    3.048936   2.142097   2.523847   3.049557   2.462804
    41  H    2.733255   2.656275   2.942744   2.500893   3.683523
    42  O    2.854951   4.406264   4.975078   4.404280   5.170186
    43  H    3.592488   5.297986   5.865587   5.342954   6.010895
    44  H    8.510260   7.931046   7.557096   8.484266   8.721146
    45  H    7.451768   6.749992   6.491053   7.575860   7.251507
    46  H    7.209256   7.018911   6.895177   7.682022   7.663289
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209221   0.000000
    13  N    2.417831   2.715163   0.000000
    14  H    3.237552   3.543759   1.007613   0.000000
    15  H    2.909820   3.255462   1.008615   1.612820   0.000000
    16  Cu   2.953893   2.315631   2.036244   2.528911   2.529097
    17  H    7.326019   6.293696   6.541040   6.724329   6.788644
    18  H    6.551500   5.370734   6.598576   6.976557   7.045820
    19  H    6.685109   5.504260   6.906293   7.467971   7.147631
    20  C    6.953661   5.779315   6.894871   7.323419   7.199143
    21  C    6.869142   5.798009   6.314518   6.655881   6.491688
    22  H    7.780488   6.754609   7.406942   7.916282   7.337358
    23  C    7.928930   6.899501   7.318234   7.701953   7.316086
    24  H    8.175039   7.240829   7.274475   7.588626   7.168531
    25  O    7.051922   6.316941   5.598839   5.700481   5.492536
    26  C    5.518368   4.536980   4.842326   5.248780   4.964239
    27  H    8.022560   6.840787   7.951800   8.343640   8.254125
    28  N    4.397758   3.342764   4.046885   4.491225   4.424285
    29  C    5.767429   5.014708   4.444739   4.643024   4.435340
    30  O    5.074305   4.520132   3.411192   3.511314   3.390867
    31  H    7.321758   6.715567   5.601097   5.577245   5.420487
    32  H    8.866300   7.795220   8.302272   8.649841   8.348424
    33  O    3.998534   2.858306   5.205404   5.963423   5.618809
    34  O    3.368818   2.877679   2.938591   3.767764   2.655945
    35  Cl   4.148517   3.665293   3.215929   3.003056   4.075421
    36  H    3.226357   2.766847   3.440335   4.373066   3.166024
    37  H    4.555380   3.507694   5.908137   6.728915   6.220532
    38  H    3.097857   2.022290   4.560566   5.368381   4.989475
    39  H    4.115009   3.773850   3.324753   4.053867   2.778069
    40  H    2.844187   3.233890   2.590832   2.429328   3.545545
    41  H    2.104120   3.168585   2.112849   2.631115   2.217368
    42  O    1.305721   2.212451   3.550189   4.342813   3.875639
    43  H    1.872766   2.307319   4.252879   5.094037   4.578866
    44  H    5.436414   4.490551   4.962729   5.525680   4.920200
    45  H    4.857963   3.820657   4.447111   4.719075   4.973959
    46  H    4.255720   3.087125   4.461818   5.048924   4.845883
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.627486   0.000000
    18  H    4.577426   2.471709   0.000000
    19  H    4.945713   3.048473   1.759895   0.000000
    20  C    4.868136   2.133472   1.084133   1.087520   0.000000
    21  C    4.361374   1.088213   2.191311   2.171113   1.527031
    22  H    5.634615   3.048091   3.752067   2.564171   2.716753
    23  C    5.491791   2.143891   3.454971   2.780842   2.487070
    24  H    5.607607   2.522516   4.327362   3.778010   3.453151
    25  O    4.229304   2.720472   4.765813   4.807161   4.329748
    26  C    2.959371   2.147881   2.851935   2.775901   2.536984
    27  H    5.920778   2.482889   1.746894   1.753583   1.084879
    28  N    2.015029   2.951540   2.630321   3.022803   2.854279
    29  C    2.939030   2.698115   4.147194   4.267250   3.896679
    30  O    2.286829   3.728418   4.892501   5.143459   4.829777
    31  H    4.526992   3.560979   5.637169   5.749779   5.264062
    32  H    6.422297   2.460529   3.683056   3.124613   2.707775
    33  O    3.739728   5.262562   3.530100   3.288698   3.865546
    34  O    2.224608   5.276775   5.336132   4.925767   5.221918
    35  Cl   2.361003   4.987483   4.856137   5.939958   5.515848
    36  H    2.879325   5.876835   5.623160   5.026074   5.499821
    37  H    4.526457   5.778916   4.008668   3.389437   4.175449
    38  H    3.396345   5.813076   4.286295   4.134328   4.652704
    39  H    2.890905   5.537451   5.942326   5.431350   5.701001
    40  H    3.414108   7.522893   7.052040   7.818518   7.695139
    41  H    3.856206   8.468273   8.185516   8.331275   8.508885
    42  O    4.229370   8.480205   7.520583   7.515977   7.909943
    43  H    4.552361   8.468620   7.279700   7.172848   7.662003
    44  H    3.255664   3.014150   3.444448   2.786617   2.942410
    45  H    2.466658   2.731440   2.297730   3.274604   2.822580
    46  H    2.537668   3.489318   2.441946   2.553610   2.698386
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159760   0.000000
    23  C    1.527747   1.087776   0.000000
    24  H    2.185753   1.758985   1.081223   0.000000
    25  O    2.823031   3.636699   2.984517   2.335229   0.000000
    26  C    1.544535   2.808445   2.535279   2.789784   2.394624
    27  H    2.144855   2.962004   2.654080   3.668452   4.908338
    28  N    2.540274   4.025236   3.835992   4.231627   3.565052
    29  C    2.590068   3.717802   3.254065   2.979485   1.308469
    30  O    3.677826   4.831087   4.446858   4.155691   2.203110
    31  H    3.766218   4.530917   3.897853   3.137441   0.960225
    32  H    2.151515   1.754574   1.085311   1.753338   3.785260
    33  O    4.537333   5.224115   5.541678   6.251862   6.264061
    34  O    4.632364   5.005065   5.239347   5.265630   4.347807
    35  Cl   5.177859   7.012043   6.577230   6.746306   5.196022
    36  H    5.120158   5.267435   5.664681   5.796321   5.162222
    37  H    4.943278   5.261380   5.744504   6.499544   6.774041
    38  H    5.130140   5.851680   6.157832   6.760308   6.496391
    39  H    4.913044   5.054076   5.296133   5.144204   4.155019
    40  H    7.473447   8.970805   8.773981   8.925643   7.316636
    41  H    8.113931   8.982661   9.065547   9.080845   7.571233
    42  O    7.945136   8.681015   8.940942   9.228623   8.238211
    43  H    7.859637   8.494829   8.830723   9.214895   8.454845
    44  H    2.151379   2.455431   2.605108   2.842250   2.841473
    45  H    2.654486   4.513190   4.131832   4.568498   3.839281
    46  H    2.869370   4.042874   4.072502   4.649306   4.386249
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471045   0.000000
    28  N    1.470360   3.908974   0.000000
    29  C    1.520838   4.707156   2.397894   0.000000
    30  O    2.394833   5.721866   2.664136   1.207345   0.000000
    31  H    3.225911   5.840431   4.239105   1.865514   2.278272
    32  H    3.474418   2.418316   4.654652   4.189202   5.391731
    33  O    3.907370   4.782949   2.931303   5.140067   5.318792
    34  O    3.146554   6.264034   2.941718   3.248239   2.892853
    35  Cl   4.248506   6.405836   3.144140   4.122990   3.518478
    36  H    3.737272   6.533228   3.444749   4.087385   3.830731
    37  H    4.421471   4.999162   3.672548   5.720971   5.981299
    38  H    4.252809   5.625408   3.151378   5.285451   5.250878
    39  H    3.455799   6.692998   3.592089   3.254811   2.888732
    40  H    6.257125   8.688291   5.034471   6.126361   5.221056
    41  H    6.627871   9.590205   5.741202   6.409274   5.432669
    42  O    6.627373   8.962140   5.531878   6.964276   6.305563
    43  H    6.642238   8.681683   5.537416   7.178673   6.662521
    44  H    1.088002   3.859182   2.061941   2.079822   2.832503
    45  H    2.051266   3.768570   1.009519   2.801498   3.057868
    46  H    2.057501   3.771113   1.015735   3.269412   3.574863
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.651825   0.000000
    33  O    6.995831   6.212309   0.000000
    34  O    4.684494   6.295838   3.865771   0.000000
    35  Cl   5.393213   7.285909   4.903625   4.584992   0.000000
    36  H    5.558485   6.696605   3.589039   0.953876   5.201317
    37  H    7.540062   6.377557   0.952303   4.254951   5.842599
    38  H    7.135402   6.916025   0.957145   3.525107   4.663688
    39  H    4.369077   6.378986   4.747035   0.954084   5.195227
    40  H    7.395705   9.613420   5.659746   5.080626   2.794862
    41  H    7.580037  10.073867   5.985340   4.089621   4.914323
    42  O    8.522217   9.874148   4.553346   4.270614   5.382343
    43  H    8.834795   9.722276   4.056438   4.457760   5.755710
    44  H    3.632350   3.643447   3.766005   2.660423   4.988400
    45  H    4.484279   4.787955   3.367694   3.869773   2.706478
    46  H    5.122149   4.838636   1.958079   3.077636   3.745481
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.808333   0.000000
    38  H    3.177779   1.529884   0.000000
    39  H    1.536788   5.068492   4.451592   0.000000
    40  H    5.406561   6.485065   4.980641   5.707946   0.000000
    41  H    4.139904   6.525166   5.123308   4.454028   3.015227
    42  O    3.882575   4.914828   3.596974   4.957551   3.714798
    43  H    3.927203   4.289930   3.116943   5.209511   4.371014
    44  H    3.094361   4.088859   4.084383   2.880106   6.639143
    45  H    4.396352   4.186581   3.642966   4.511899   4.986661
    46  H    3.300135   2.674011   2.336297   3.846634   5.300408
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.449605   0.000000
    43  H    3.381999   0.960500   0.000000
    44  H    6.542718   6.423215   6.378767   0.000000
    45  H    6.206167   6.023606   6.045568   2.900586   0.000000
    46  H    5.876480   5.237919   5.074660   2.272667   1.627193
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.55D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.016434   -0.137653   -0.746346
      2          6           0       -3.888693   -0.558167    0.461390
      3          6           0       -4.921695    0.491098    0.856291
      4          1           0       -4.467552    1.410889    1.207586
      5          1           0       -5.530701    0.099080    1.663820
      6          1           0       -5.580963    0.733340    0.027690
      7          6           0       -4.586079   -1.881775    0.156290
      8          1           0       -3.900065   -2.679484   -0.111023
      9          1           0       -5.293419   -1.762872   -0.660316
     10          1           0       -5.134964   -2.213858    1.030988
     11          6           0       -2.514708    1.282179   -0.619160
     12          8           0       -1.426949    1.562298   -0.171356
     13          7           0       -1.842315   -1.025541   -0.880348
     14          1           0       -2.041533   -1.916328   -0.453621
     15          1           0       -1.670334   -1.212450   -1.856459
     16         29           0       -0.104070   -0.335806   -0.074707
     17          1           0        4.312596   -0.569284    1.286242
     18          1           0        3.413894    1.563152    2.154803
     19          1           0        3.943153    2.399284    0.699468
     20          6           0        4.146877    1.556597    1.356031
     21          6           0        4.169266    0.243457    0.576937
     22          1           0        5.249734    1.101399   -1.084717
     23          6           0        5.345370    0.263271   -0.397948
     24          1           0        5.421591   -0.645922   -0.978121
     25          8           0        3.642109   -2.150219   -0.823748
     26          6           0        2.834323    0.004842   -0.162372
     27          1           0        5.119015    1.720071    1.809004
     28          7           0        1.637354    0.449143    0.566887
     29          6           0        2.574174   -1.431777   -0.588276
     30          8           0        1.458716   -1.871944   -0.728591
     31          1           0        3.383538   -3.027218   -1.117085
     32          1           0        6.273004    0.390810    0.150804
     33          8           0        0.770551    3.249145    0.532530
     34          8           0        0.392969    0.442290   -2.098664
     35         17           0       -0.571345   -1.210365    2.067987
     36          1           0        0.159565    1.308111   -2.423867
     37          1           0        1.043273    4.040169    0.077795
     38          1           0       -0.111977    3.047575    0.221659
     39          1           0        0.663628   -0.079703   -2.850025
     40          1           0       -3.209120   -0.701930    1.296697
     41          1           0       -3.622938   -0.183283   -1.644621
     42          8           0       -3.364213    2.177669   -1.045009
     43          1           0       -3.013873    3.062632   -0.915930
     44          1           0        2.853368    0.566159   -1.094203
     45          1           0        1.694922    0.169974    1.535329
     46          1           0        1.571911    1.462695    0.554769
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4676128      0.1589000      0.1442414
 Leave Link  202 at Sat Jun 12 06:32:00 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2616.5103151971 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3092
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.83D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     215
 GePol: Fraction of low-weight points (<1% of avg)   =       6.95%
 GePol: Cavity surface area                          =    409.289 Ang**2
 GePol: Cavity volume                                =    452.662 Ang**3
 Leave Link  301 at Sat Jun 12 06:32:00 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.44D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   669   673   673   674   674 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Sat Jun 12 06:32:01 2021, MaxMem=  4294967296 cpu:        17.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jun 12 06:32:02 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29577.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000022    0.000001    0.000160 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3058.72886259709    
 Leave Link  401 at Sat Jun 12 06:32:10 2021, MaxMem=  4294967296 cpu:       126.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28681392.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.33D-15 for   3081.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.93D-15 for   2564    615.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   3081.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.03D-11 for   3032   2746.
 E= -3057.96253044309    
 DIIS: error= 3.82D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96253044309     IErMin= 1 ErrMin= 3.82D-04
 ErrMax= 3.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-04 BMatP= 4.47D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 RMSDP=1.94D-04 MaxDP=2.80D-02              OVMax= 2.32D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.83D-04    CP:  1.00D+00
 E= -3057.96265361965     Delta-E=       -0.000123176565 Rises=F Damp=F
 DIIS: error= 4.07D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96265361965     IErMin= 2 ErrMin= 4.07D-05
 ErrMax= 4.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-06 BMatP= 4.47D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D+00 0.112D+01
 Coeff:     -0.121D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.22D-05 MaxDP=1.08D-02 DE=-1.23D-04 OVMax= 5.69D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.91D-05    CP:  1.00D+00  1.08D+00
 E= -3057.96265771094     Delta-E=       -0.000004091286 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96265771094     IErMin= 3 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-07 BMatP= 9.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-01 0.237D+00 0.796D+00
 Coeff:     -0.326D-01 0.237D+00 0.796D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.96D-06 MaxDP=3.38D-04 DE=-4.09D-06 OVMax= 1.17D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.84D-06    CP:  1.00D+00  1.07D+00  1.03D+00
 E= -3057.96265790552     Delta-E=       -0.000000194582 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96265790552     IErMin= 4 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 9.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.556D-02-0.878D-01 0.413D+00 0.669D+00
 Coeff:      0.556D-02-0.878D-01 0.413D+00 0.669D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=3.23D-04 DE=-1.95D-07 OVMax= 5.85D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  1.00D+00  1.07D+00  1.07D+00  9.60D-01
 E= -3057.96265800414     Delta-E=       -0.000000098619 Rises=F Damp=F
 DIIS: error= 6.27D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96265800414     IErMin= 5 ErrMin= 6.27D-06
 ErrMax= 6.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 5.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-02-0.647D-01 0.161D+00 0.344D+00 0.555D+00
 Coeff:      0.528D-02-0.647D-01 0.161D+00 0.344D+00 0.555D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.98D-07 MaxDP=6.74D-05 DE=-9.86D-08 OVMax= 5.28D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.30D-07    CP:  1.00D+00  1.07D+00  1.08D+00  9.92D-01  1.08D+00
 E= -3057.96265801910     Delta-E=       -0.000000014963 Rises=F Damp=F
 DIIS: error= 3.49D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96265801910     IErMin= 6 ErrMin= 3.49D-06
 ErrMax= 3.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 5.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.950D-03-0.797D-02-0.282D-01-0.108D-01 0.242D+00 0.804D+00
 Coeff:      0.950D-03-0.797D-02-0.282D-01-0.108D-01 0.242D+00 0.804D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.13D-07 MaxDP=6.75D-05 DE=-1.50D-08 OVMax= 4.92D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  1.00D+00  1.07D+00  1.08D+00  1.02D+00  1.19D+00
                    CP:  1.20D+00
 E= -3057.96265803223     Delta-E=       -0.000000013126 Rises=F Damp=F
 DIIS: error= 3.26D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96265803223     IErMin= 7 ErrMin= 3.26D-06
 ErrMax= 3.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-09 BMatP= 1.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.936D-03 0.129D-01-0.476D-01-0.846D-01-0.421D-01 0.281D+00
 Coeff-Com:  0.881D+00
 Coeff:     -0.936D-03 0.129D-01-0.476D-01-0.846D-01-0.421D-01 0.281D+00
 Coeff:      0.881D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=3.40D-05 DE=-1.31D-08 OVMax= 5.57D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  1.00D+00  1.07D+00  1.08D+00  1.03D+00  1.26D+00
                    CP:  1.25D+00  1.41D+00
 E= -3057.96265804438     Delta-E=       -0.000000012155 Rises=F Damp=F
 DIIS: error= 2.99D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96265804438     IErMin= 8 ErrMin= 2.99D-06
 ErrMax= 2.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-09 BMatP= 7.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-02 0.117D-01 0.264D-02-0.221D-01-0.184D+00-0.485D+00
 Coeff-Com:  0.236D+00 0.144D+01
 Coeff:     -0.113D-02 0.117D-01 0.264D-02-0.221D-01-0.184D+00-0.485D+00
 Coeff:      0.236D+00 0.144D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.12D-07 MaxDP=4.77D-05 DE=-1.22D-08 OVMax= 1.06D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.28D-07    CP:  1.00D+00  1.07D+00  1.08D+00  1.04D+00  1.32D+00
                    CP:  1.32D+00  2.01D+00  2.41D+00
 E= -3057.96265806402     Delta-E=       -0.000000019631 Rises=F Damp=F
 DIIS: error= 2.46D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96265806402     IErMin= 9 ErrMin= 2.46D-06
 ErrMax= 2.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 5.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.742D-03-0.128D-01 0.711D-01 0.113D+00-0.262D-01-0.719D+00
 Coeff-Com: -0.123D+01 0.880D+00 0.192D+01
 Coeff:      0.742D-03-0.128D-01 0.711D-01 0.113D+00-0.262D-01-0.719D+00
 Coeff:     -0.123D+01 0.880D+00 0.192D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.73D-07 MaxDP=9.38D-05 DE=-1.96D-08 OVMax= 2.33D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.79D-07    CP:  1.00D+00  1.07D+00  1.09D+00  1.05D+00  1.42D+00
                    CP:  1.27D+00  3.00D+00  3.00D+00  2.94D+00
 E= -3057.96265809344     Delta-E=       -0.000000029428 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96265809344     IErMin=10 ErrMin= 1.28D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 4.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-02-0.167D-01 0.362D-01 0.765D-01 0.131D+00-0.494D-01
 Coeff-Com: -0.839D+00-0.591D+00 0.105D+01 0.120D+01
 Coeff:      0.130D-02-0.167D-01 0.362D-01 0.765D-01 0.131D+00-0.494D-01
 Coeff:     -0.839D+00-0.591D+00 0.105D+01 0.120D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.75D-07 MaxDP=8.01D-05 DE=-2.94D-08 OVMax= 1.96D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  1.00D+00  1.07D+00  1.09D+00  1.06D+00  1.53D+00
                    CP:  1.18D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
 E= -3057.96265810365     Delta-E=       -0.000000010204 Rises=F Damp=F
 DIIS: error= 2.89D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96265810365     IErMin=11 ErrMin= 2.89D-07
 ErrMax= 2.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.825D-04-0.528D-03-0.542D-02-0.596D-02 0.200D-01 0.111D+00
 Coeff-Com:  0.845D-01-0.212D+00-0.196D+00 0.162D+00 0.104D+01
 Coeff:      0.825D-04-0.528D-03-0.542D-02-0.596D-02 0.200D-01 0.111D+00
 Coeff:      0.845D-01-0.212D+00-0.196D+00 0.162D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=1.63D-05 DE=-1.02D-08 OVMax= 4.02D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.55D-08    CP:  1.00D+00  1.07D+00  1.09D+00  1.07D+00  1.56D+00
                    CP:  1.15D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.20D+00
 E= -3057.96265810397     Delta-E=       -0.000000000326 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96265810397     IErMin=12 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 1.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-03 0.223D-02-0.722D-02-0.131D-01-0.121D-01 0.520D-01
 Coeff-Com:  0.155D+00 0.856D-02-0.238D+00-0.116D+00 0.435D+00 0.734D+00
 Coeff:     -0.154D-03 0.223D-02-0.722D-02-0.131D-01-0.121D-01 0.520D-01
 Coeff:      0.155D+00 0.856D-02-0.238D+00-0.116D+00 0.435D+00 0.734D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.05D-08 MaxDP=9.28D-06 DE=-3.26D-10 OVMax= 6.92D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.16D-08    CP:  1.00D+00  1.07D+00  1.09D+00  1.07D+00  1.57D+00
                    CP:  1.15D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.24D+00  1.03D+00
 E= -3057.96265810427     Delta-E=       -0.000000000298 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3057.96265810427     IErMin=13 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-12 BMatP= 3.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-04 0.381D-03-0.340D-03-0.105D-02-0.381D-02-0.827D-02
 Coeff-Com:  0.114D-01 0.294D-01-0.821D-02-0.390D-01-0.709D-01 0.101D+00
 Coeff-Com:  0.990D+00
 Coeff:     -0.314D-04 0.381D-03-0.340D-03-0.105D-02-0.381D-02-0.827D-02
 Coeff:      0.114D-01 0.294D-01-0.821D-02-0.390D-01-0.709D-01 0.101D+00
 Coeff:      0.990D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=2.52D-06 DE=-2.98D-10 OVMax= 2.05D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.93D-09    CP:  1.00D+00  1.07D+00  1.09D+00  1.07D+00  1.57D+00
                    CP:  1.15D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.24D+00  1.04D+00  1.25D+00
 E= -3057.96265810424     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -3057.96265810427     IErMin=14 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 6.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-04-0.482D-03 0.157D-02 0.286D-02 0.215D-02-0.122D-01
 Coeff-Com: -0.351D-01 0.172D-02 0.537D-01 0.233D-01-0.111D+00-0.166D+00
 Coeff-Com:  0.937D-01 0.115D+01
 Coeff:      0.325D-04-0.482D-03 0.157D-02 0.286D-02 0.215D-02-0.122D-01
 Coeff:     -0.351D-01 0.172D-02 0.537D-01 0.233D-01-0.111D+00-0.166D+00
 Coeff:      0.937D-01 0.115D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.21D-09 MaxDP=1.22D-06 DE= 3.27D-11 OVMax= 2.26D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.05D-09    CP:  1.00D+00  1.07D+00  1.09D+00  1.07D+00  1.57D+00
                    CP:  1.15D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.24D+00  1.06D+00  1.37D+00  1.38D+00
 E= -3057.96265810421     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 8.88D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -3057.96265810427     IErMin=15 ErrMin= 8.88D-08
 ErrMax= 8.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 3.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-04-0.304D-03 0.358D-03 0.924D-03 0.293D-02 0.566D-02
 Coeff-Com: -0.105D-01-0.217D-01 0.899D-02 0.304D-01 0.457D-01-0.858D-01
 Coeff-Com: -0.733D+00 0.120D+00 0.164D+01
 Coeff:      0.244D-04-0.304D-03 0.358D-03 0.924D-03 0.293D-02 0.566D-02
 Coeff:     -0.105D-01-0.217D-01 0.899D-02 0.304D-01 0.457D-01-0.858D-01
 Coeff:     -0.733D+00 0.120D+00 0.164D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=3.21D-06 DE= 3.27D-11 OVMax= 3.77D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.42D-09    CP:  1.00D+00  1.07D+00  1.09D+00  1.07D+00  1.57D+00
                    CP:  1.15D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.25D+00  1.12D+00  1.42D+00  2.11D+00  2.20D+00
 E= -3057.96265810411     Delta-E=        0.000000000099 Rises=F Damp=F
 DIIS: error= 6.26D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3057.96265810427     IErMin=16 ErrMin= 6.26D-08
 ErrMax= 6.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 2.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-04 0.407D-03-0.161D-02-0.288D-02-0.373D-03 0.177D-01
 Coeff-Com:  0.371D-01-0.164D-01-0.602D-01-0.102D-01 0.166D+00 0.159D+00
 Coeff-Com: -0.542D+00-0.132D+01 0.939D+00 0.164D+01
 Coeff:     -0.247D-04 0.407D-03-0.161D-02-0.288D-02-0.373D-03 0.177D-01
 Coeff:      0.371D-01-0.164D-01-0.602D-01-0.102D-01 0.166D+00 0.159D+00
 Coeff:     -0.542D+00-0.132D+01 0.939D+00 0.164D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=3.68D-06 DE= 9.91D-11 OVMax= 5.94D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.79D-09    CP:  1.00D+00  1.07D+00  1.09D+00  1.07D+00  1.58D+00
                    CP:  1.14D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.25D+00  1.16D+00  1.52D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00
 E= -3057.96265810419     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 2.19D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -3057.96265810427     IErMin=17 ErrMin= 2.19D-08
 ErrMax= 2.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 1.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-04 0.318D-03-0.101D-02-0.187D-02-0.108D-02 0.799D-02
 Coeff-Com:  0.233D-01-0.221D-02-0.356D-01-0.151D-01 0.773D-01 0.113D+00
 Coeff-Com: -0.760D-01-0.757D+00 0.188D-01 0.888D+00 0.761D+00
 Coeff:     -0.210D-04 0.318D-03-0.101D-02-0.187D-02-0.108D-02 0.799D-02
 Coeff:      0.233D-01-0.221D-02-0.356D-01-0.151D-01 0.773D-01 0.113D+00
 Coeff:     -0.760D-01-0.757D+00 0.188D-01 0.888D+00 0.761D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.05D-09 MaxDP=9.03D-07 DE=-8.55D-11 OVMax= 1.98D-06

 Error on total polarization charges =  0.01657
 SCF Done:  E(UBHandHLYP) =  -3057.96265810     A.U. after   17 cycles
            NFock= 17  Conv=0.61D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053151433500D+03 PE=-1.246916798051D+04 EE= 3.741543573705D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Sat Jun 12 06:43:22 2021, MaxMem=  4294967296 cpu:     10718.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10701404D+03


 **** Warning!!: The largest beta MO coefficient is  0.10594435D+03

 Leave Link  801 at Sat Jun 12 06:43:22 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Sat Jun 12 06:43:24 2021, MaxMem=  4294967296 cpu:        26.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jun 12 06:43:24 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jun 12 07:04:41 2021, MaxMem=  4294967296 cpu:     20371.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.39D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.49D+01 5.57D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.01D-01 9.39D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.10D-03 5.12D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 2.90D-05 6.08D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.68D-07 3.85D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.30D-09 2.71D-06.
     40 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.99D-11 2.17D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.93D-13 2.23D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 8.65D-15 4.26D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   990 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.73 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jun 12 09:13:28 2021, MaxMem=  4294967296 cpu:    123605.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Sat Jun 12 09:13:54 2021, MaxMem=  4294967296 cpu:       407.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jun 12 09:13:54 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jun 12 09:27:18 2021, MaxMem=  4294967296 cpu:     12867.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.90184731D-02 1.87114476D+00-5.39203835D+00
 Polarizability= 2.63452882D+02 5.25398002D+00 2.32298150D+02
                 3.86280073D-01-1.02651612D+00 2.17428555D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000762   -0.000003773    0.000001034
      2        6           0.000000534   -0.000002009    0.000001203
      3        6          -0.000000501   -0.000003036    0.000002527
      4        1          -0.000001541   -0.000002377    0.000003116
      5        1          -0.000000816   -0.000002673    0.000002490
      6        1          -0.000000603   -0.000004180    0.000002808
      7        6           0.000001678   -0.000003415    0.000000026
      8        1           0.000001960   -0.000002545   -0.000000534
      9        1           0.000001962   -0.000004249    0.000000782
     10        1           0.000001216   -0.000002871    0.000000241
     11        6           0.000000109   -0.000002882    0.000002989
     12        8           0.000000515   -0.000000094    0.000000812
     13        7           0.000000466   -0.000003468   -0.000000594
     14        1           0.000000873   -0.000001666   -0.000000879
     15        1           0.000002858   -0.000001461    0.000001252
     16       29          -0.000001617   -0.000000002    0.000004140
     17        1           0.000000176    0.000004008   -0.000002094
     18        1          -0.000002118    0.000004310   -0.000000541
     19        1          -0.000001880    0.000003406    0.000000412
     20        6          -0.000001442    0.000004255   -0.000000570
     21        6          -0.000000632    0.000003253   -0.000001634
     22        1          -0.000000093    0.000003201   -0.000001740
     23        6           0.000000167    0.000003827   -0.000002172
     24        1           0.000001090    0.000003635   -0.000003114
     25        8           0.000000569    0.000000920   -0.000003658
     26        6           0.000000543    0.000003234   -0.000001692
     27        1          -0.000001889    0.000005410   -0.000000871
     28        7          -0.000002133    0.000003604    0.000000498
     29        6           0.000004104    0.000003011   -0.000000997
     30        8           0.000000568   -0.000000925   -0.000000926
     31        1           0.000003946    0.000001294   -0.000005575
     32        1          -0.000000166    0.000004903   -0.000002595
     33        8          -0.000001910    0.000001833    0.000001801
     34        8           0.000008416   -0.000002894   -0.000027536
     35       17          -0.000001410    0.000001579   -0.000001589
     36        1           0.000006914   -0.000020512    0.000015242
     37        1          -0.000002809    0.000000989    0.000002962
     38        1          -0.000002846   -0.000001434    0.000003138
     39        1          -0.000010816    0.000018158    0.000003681
     40        1           0.000000655   -0.000000989    0.000000652
     41        1           0.000000572   -0.000004241    0.000001561
     42        8          -0.000001260   -0.000002895    0.000003159
     43        1          -0.000001553   -0.000002981    0.000003940
     44        1          -0.000001248    0.000000522   -0.000001208
     45        1          -0.000000332    0.000002095   -0.000000912
     46        1          -0.000001036    0.000000122    0.000000965
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000027536 RMS     0.000004415
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jun 12 09:27:18 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000023401 RMS     0.000002394
 Search for a local minimum.
 Step number   6 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23936D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.57D-06 DEPred=-1.11D-06 R= 1.42D+00
 TightC=F SS=  1.41D+00  RLast= 6.12D-02 DXNew= 6.7662D-01 1.8353D-01
 Trust test= 1.42D+00 RLast= 6.12D-02 DXMaxT set to 4.02D-01
 ITU=  1  1  0 -1  1  0
     Eigenvalues ---    0.00024   0.00030   0.00081   0.00107   0.00146
     Eigenvalues ---    0.00164   0.00172   0.00206   0.00228   0.00264
     Eigenvalues ---    0.00294   0.00331   0.00348   0.00399   0.00425
     Eigenvalues ---    0.00506   0.00644   0.00945   0.01066   0.01215
     Eigenvalues ---    0.01446   0.01594   0.01936   0.01945   0.01983
     Eigenvalues ---    0.02217   0.02450   0.02853   0.03108   0.03315
     Eigenvalues ---    0.03359   0.03619   0.03705   0.03963   0.04007
     Eigenvalues ---    0.04232   0.04388   0.04395   0.04520   0.04722
     Eigenvalues ---    0.04724   0.04733   0.04783   0.04852   0.04865
     Eigenvalues ---    0.04888   0.04948   0.04971   0.05074   0.05234
     Eigenvalues ---    0.05305   0.05336   0.05826   0.05855   0.06321
     Eigenvalues ---    0.06628   0.07118   0.07726   0.07855   0.08351
     Eigenvalues ---    0.09584   0.10463   0.10765   0.12262   0.12681
     Eigenvalues ---    0.12723   0.13099   0.13116   0.13536   0.13877
     Eigenvalues ---    0.13905   0.14485   0.14697   0.15005   0.15291
     Eigenvalues ---    0.15765   0.15885   0.15930   0.16458   0.16766
     Eigenvalues ---    0.17362   0.17957   0.19190   0.19432   0.19635
     Eigenvalues ---    0.20872   0.21011   0.24655   0.25361   0.25760
     Eigenvalues ---    0.26164   0.28841   0.29025   0.30725   0.31341
     Eigenvalues ---    0.32113   0.32336   0.32974   0.34305   0.34810
     Eigenvalues ---    0.34928   0.34988   0.35014   0.35211   0.35301
     Eigenvalues ---    0.35386   0.35496   0.35534   0.35543   0.35647
     Eigenvalues ---    0.35980   0.36190   0.36359   0.36379   0.36468
     Eigenvalues ---    0.37177   0.40793   0.45067   0.46930   0.47362
     Eigenvalues ---    0.47819   0.47911   0.49097   0.54713   0.55025
     Eigenvalues ---    0.55120   0.57306   0.57539   0.57974   0.67856
     Eigenvalues ---    0.86147   0.88683
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-4.42391144D-09.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  6.45D-05 SmlDif=  1.00D-05
 RMS Error=  0.2461837478D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.18886   -0.18497   -0.00390
 Iteration  1 RMS(Cart)=  0.00085658 RMS(Int)=  0.00001213
 Iteration  2 RMS(Cart)=  0.00000488 RMS(Int)=  0.00001129
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001129
 ITry= 1 IFail=0 DXMaxC= 6.47D-03 DCOld= 1.00D+10 DXMaxT= 4.02D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92529   0.00000   0.00002  -0.00003  -0.00001   2.92528
    R2        2.85582   0.00000   0.00000  -0.00001  -0.00001   2.85581
    R3        2.79325   0.00000  -0.00003  -0.00003  -0.00006   2.79320
    R4        2.05001   0.00000   0.00000   0.00000   0.00000   2.05000
    R5        2.88082   0.00000  -0.00001   0.00001   0.00000   2.88082
    R6        2.88539   0.00000   0.00000  -0.00001   0.00000   2.88539
    R7        2.05296   0.00000   0.00001   0.00000   0.00001   2.05297
    R8        2.04900   0.00000   0.00000   0.00000   0.00001   2.04900
    R9        2.04987   0.00000   0.00000   0.00000   0.00000   2.04987
   R10        2.05268   0.00000  -0.00001   0.00001   0.00000   2.05268
   R11        2.05139   0.00000   0.00000   0.00000   0.00000   2.05139
   R12        2.05391   0.00000   0.00000   0.00000   0.00000   2.05391
   R13        2.04985   0.00000   0.00000   0.00000   0.00000   2.04985
   R14        2.28510   0.00000   0.00000   0.00000   0.00000   2.28510
   R15        2.46746   0.00000   0.00000   0.00000  -0.00001   2.46745
   R16        3.82158   0.00000   0.00030  -0.00017   0.00013   3.82170
   R17        1.90411   0.00000   0.00000  -0.00001  -0.00001   1.90410
   R18        1.90601   0.00000   0.00000   0.00000   0.00001   1.90601
   R19        3.84794   0.00000  -0.00014  -0.00019  -0.00033   3.84761
   R20        3.80785   0.00000  -0.00009  -0.00003  -0.00011   3.80774
   R21        4.20390   0.00001   0.00066   0.00048   0.00115   4.20505
   R22        4.46165   0.00000   0.00011   0.00001   0.00012   4.46177
   R23        2.05642   0.00000   0.00000   0.00000   0.00000   2.05643
   R24        2.04871   0.00000   0.00000   0.00000   0.00000   2.04871
   R25        2.05511   0.00000   0.00000   0.00000   0.00000   2.05511
   R26        2.88567   0.00000   0.00001   0.00000   0.00000   2.88567
   R27        2.05012   0.00000   0.00000   0.00000   0.00000   2.05012
   R28        2.88702   0.00000   0.00000   0.00000   0.00000   2.88702
   R29        2.91875   0.00000   0.00004  -0.00002   0.00002   2.91877
   R30        2.05560   0.00000   0.00000   0.00000   0.00000   2.05560
   R31        2.04322   0.00000  -0.00001   0.00000  -0.00001   2.04321
   R32        2.05094   0.00000   0.00000   0.00000   0.00000   2.05094
   R33        2.47265   0.00000  -0.00001  -0.00003  -0.00004   2.47261
   R34        1.81456   0.00000   0.00000   0.00000   0.00001   1.81457
   R35        2.77858   0.00000  -0.00001   0.00001   0.00000   2.77858
   R36        2.87397   0.00000   0.00000   0.00000   0.00000   2.87397
   R37        2.05603   0.00000  -0.00001   0.00002   0.00002   2.05604
   R38        1.90772   0.00000   0.00000   0.00001   0.00001   1.90772
   R39        1.91946   0.00000   0.00001   0.00000   0.00001   1.91947
   R40        2.28155   0.00000   0.00000   0.00001   0.00001   2.28156
   R41        1.79959   0.00000   0.00000   0.00000   0.00000   1.79959
   R42        1.80874   0.00000   0.00000   0.00000   0.00000   1.80874
   R43        3.70023   0.00000  -0.00024  -0.00006  -0.00031   3.69993
   R44        1.80256   0.00001  -0.00002   0.00001  -0.00001   1.80256
   R45        1.80296   0.00001  -0.00001  -0.00001  -0.00002   1.80294
   R46        1.81508   0.00000   0.00000   0.00000   0.00000   1.81508
    A1        1.95695   0.00000   0.00002  -0.00011  -0.00009   1.95686
    A2        1.93386   0.00000  -0.00005   0.00001  -0.00004   1.93382
    A3        1.89608   0.00000   0.00002   0.00002   0.00004   1.89612
    A4        1.88417   0.00000  -0.00001  -0.00003  -0.00003   1.88414
    A5        1.87007   0.00000   0.00000   0.00007   0.00007   1.87013
    A6        1.92172   0.00000   0.00002   0.00004   0.00006   1.92177
    A7        1.97899   0.00000   0.00003  -0.00006  -0.00003   1.97896
    A8        1.91447   0.00000  -0.00001   0.00003   0.00002   1.91449
    A9        1.85809   0.00000  -0.00001   0.00001   0.00000   1.85808
   A10        1.91657   0.00000   0.00002   0.00000   0.00001   1.91658
   A11        1.89208   0.00000  -0.00003   0.00003   0.00000   1.89208
   A12        1.90142   0.00000   0.00000   0.00000   0.00000   1.90142
   A13        1.96490   0.00000  -0.00001   0.00000  -0.00001   1.96489
   A14        1.90132   0.00000   0.00000   0.00002   0.00002   1.90133
   A15        1.94675   0.00000   0.00000  -0.00001  -0.00001   1.94674
   A16        1.87604   0.00000   0.00000   0.00000  -0.00001   1.87603
   A17        1.88828   0.00000   0.00001   0.00000   0.00000   1.88828
   A18        1.88360   0.00000   0.00000   0.00000   0.00000   1.88360
   A19        1.97968   0.00000  -0.00001   0.00001   0.00000   1.97968
   A20        1.93108   0.00000   0.00000   0.00000   0.00001   1.93109
   A21        1.91279   0.00000   0.00000   0.00000   0.00000   1.91279
   A22        1.88247   0.00000   0.00000   0.00000   0.00000   1.88247
   A23        1.86855   0.00000   0.00000  -0.00001  -0.00001   1.86854
   A24        1.88602   0.00000   0.00000   0.00000   0.00000   1.88602
   A25        2.15012   0.00000   0.00000  -0.00002  -0.00002   2.15010
   A26        1.98329   0.00000   0.00000   0.00001   0.00001   1.98329
   A27        2.14976   0.00000   0.00000   0.00002   0.00001   2.14977
   A28        2.54460   0.00000  -0.00032  -0.00003  -0.00035   2.54425
   A29        1.91303   0.00000   0.00002   0.00004   0.00006   1.91309
   A30        1.91186   0.00000   0.00001   0.00000   0.00001   1.91188
   A31        2.02500   0.00000  -0.00005  -0.00008  -0.00014   2.02486
   A32        1.85432   0.00000   0.00007   0.00009   0.00017   1.85449
   A33        1.87620   0.00000   0.00024   0.00040   0.00064   1.87684
   A34        1.87561   0.00000  -0.00029  -0.00043  -0.00072   1.87489
   A35        1.52002   0.00000  -0.00071  -0.00094  -0.00165   1.51836
   A36        1.63549   0.00000   0.00019   0.00021   0.00040   1.63588
   A37        1.53113   0.00001   0.00050   0.00062   0.00112   1.53225
   A38        1.59717   0.00000   0.00003   0.00010   0.00013   1.59730
   A39        1.88965   0.00000   0.00000   0.00000   0.00000   1.88965
   A40        1.97254   0.00000   0.00002  -0.00002   0.00001   1.97254
   A41        1.87266   0.00000   0.00000   0.00000   0.00000   1.87265
   A42        1.94020   0.00000  -0.00002   0.00002   0.00000   1.94020
   A43        1.87882   0.00000   0.00000   0.00000   0.00000   1.87882
   A44        1.90653   0.00000  -0.00001   0.00000  -0.00001   1.90652
   A45        1.88770   0.00000   0.00001   0.00000   0.00000   1.88770
   A46        1.90099   0.00000   0.00001   0.00000   0.00001   1.90100
   A47        1.88646   0.00000   0.00001  -0.00003  -0.00002   1.88645
   A48        1.90255   0.00000  -0.00003   0.00003   0.00000   1.90255
   A49        1.94378   0.00000  -0.00003   0.00001  -0.00002   1.94375
   A50        1.94113   0.00000   0.00003   0.00000   0.00003   1.94116
   A51        1.92324   0.00000  -0.00001   0.00001   0.00000   1.92324
   A52        1.96684   0.00000   0.00002  -0.00001   0.00001   1.96685
   A53        1.91438   0.00000  -0.00002   0.00000  -0.00002   1.91437
   A54        1.89160   0.00000   0.00001  -0.00001   0.00000   1.89160
   A55        1.87950   0.00000   0.00000   0.00000   0.00000   1.87950
   A56        1.88586   0.00000   0.00001   0.00000   0.00000   1.88586
   A57        1.91418   0.00000   0.00001   0.00000   0.00001   1.91419
   A58        2.00370   0.00000  -0.00003   0.00001  -0.00002   2.00369
   A59        2.01288   0.00000   0.00000   0.00000   0.00000   2.01288
   A60        1.89138   0.00000  -0.00008  -0.00002  -0.00010   1.89128
   A61        1.85989   0.00000   0.00001  -0.00001   0.00000   1.85989
   A62        1.85786   0.00000   0.00006   0.00001   0.00007   1.85793
   A63        1.82398   0.00000   0.00006   0.00000   0.00006   1.82405
   A64        2.01296   0.00000   0.00004  -0.00004   0.00000   2.01297
   A65        1.82039   0.00000  -0.00010  -0.00005  -0.00015   1.82023
   A66        1.90629   0.00000   0.00007   0.00008   0.00015   1.90643
   A67        1.92390   0.00000  -0.00005   0.00002  -0.00003   1.92387
   A68        1.92629   0.00000   0.00002   0.00002   0.00004   1.92633
   A69        1.86613   0.00000   0.00002  -0.00004  -0.00002   1.86611
   A70        2.01468   0.00000  -0.00002   0.00003   0.00001   2.01469
   A71        2.13290   0.00000  -0.00001   0.00001   0.00001   2.13290
   A72        2.13527   0.00000   0.00003  -0.00005  -0.00002   2.13525
   A73        1.85865   0.00000   0.00001   0.00000   0.00002   1.85867
   A74        2.27320   0.00000   0.00008   0.00017   0.00025   2.27345
   A75        1.76084   0.00000   0.00007  -0.00010  -0.00003   1.76082
   A76        2.18094  -0.00001   0.00067   0.00087   0.00144   2.18238
   A77        2.20001  -0.00001   0.00135   0.00075   0.00200   2.20201
   A78        1.87291   0.00002   0.00008   0.00035   0.00032   1.87323
   A79        2.52758   0.00000  -0.00031   0.00010  -0.00021   2.52736
   A80        1.92917   0.00000  -0.00001   0.00002   0.00001   1.92918
   A81        2.78442   0.00000   0.00042  -0.00037   0.00005   2.78447
   A82        3.23266   0.00000   0.00021   0.00031   0.00053   3.23319
   A83        3.12830   0.00000   0.00053   0.00072   0.00125   3.12955
   A84        3.16095   0.00000  -0.00002  -0.00016  -0.00018   3.16076
   A85        3.17171   0.00000   0.00005  -0.00030  -0.00026   3.17145
    D1        0.79899   0.00000  -0.00035   0.00031  -0.00004   0.79895
    D2        2.94852   0.00000  -0.00031   0.00029  -0.00003   2.94850
    D3       -1.27993   0.00000  -0.00032   0.00030  -0.00002  -1.27995
    D4        2.90548   0.00000  -0.00038   0.00021  -0.00016   2.90531
    D5       -1.22817   0.00000  -0.00034   0.00019  -0.00016  -1.22833
    D6        0.82656   0.00000  -0.00035   0.00020  -0.00015   0.82641
    D7       -1.26449   0.00000  -0.00037   0.00028  -0.00009  -1.26458
    D8        0.88505   0.00000  -0.00034   0.00025  -0.00008   0.88496
    D9        2.93978   0.00000  -0.00035   0.00027  -0.00008   2.93970
   D10        1.66730   0.00000  -0.00021  -0.00050  -0.00070   1.66659
   D11       -1.48014   0.00000  -0.00014  -0.00040  -0.00055  -1.48069
   D12       -0.46771   0.00000  -0.00016  -0.00042  -0.00058  -0.46828
   D13        2.66804   0.00000  -0.00009  -0.00033  -0.00042   2.66762
   D14       -2.53705   0.00000  -0.00017  -0.00049  -0.00066  -2.53771
   D15        0.59870   0.00000  -0.00011  -0.00040  -0.00051   0.59819
   D16        0.42803   0.00000   0.00027   0.00066   0.00092   0.42895
   D17        2.45616   0.00000   0.00038   0.00079   0.00117   2.45733
   D18       -1.70036   0.00000  -0.00003   0.00016   0.00013  -1.70023
   D19        2.57716   0.00000   0.00026   0.00051   0.00077   2.57792
   D20       -1.67789   0.00000   0.00037   0.00064   0.00101  -1.67688
   D21        0.44877   0.00000  -0.00004   0.00001  -0.00003   0.44874
   D22       -1.66997   0.00000   0.00026   0.00060   0.00086  -1.66912
   D23        0.35816   0.00000   0.00037   0.00073   0.00110   0.35926
   D24        2.48483   0.00000  -0.00004   0.00010   0.00006   2.48489
   D25       -1.12411   0.00000   0.00012  -0.00008   0.00004  -1.12407
   D26        3.07987   0.00000   0.00013  -0.00009   0.00004   3.07991
   D27        1.00249   0.00000   0.00012  -0.00009   0.00003   1.00252
   D28        3.01069   0.00000   0.00009  -0.00007   0.00002   3.01072
   D29        0.93149   0.00000   0.00010  -0.00008   0.00003   0.93152
   D30       -1.14589   0.00000   0.00010  -0.00008   0.00002  -1.14587
   D31        0.93519   0.00000   0.00010  -0.00008   0.00002   0.93520
   D32       -1.14401   0.00000   0.00011  -0.00009   0.00002  -1.14400
   D33        3.06179   0.00000   0.00010  -0.00009   0.00001   3.06180
   D34        0.97813   0.00000  -0.00006   0.00005  -0.00001   0.97813
   D35       -1.13994   0.00000  -0.00005   0.00004  -0.00001  -1.13996
   D36        3.06519   0.00000  -0.00006   0.00004  -0.00001   3.06518
   D37       -3.11914   0.00000  -0.00002  -0.00001  -0.00003  -3.11917
   D38        1.04597   0.00000  -0.00001  -0.00002  -0.00003   1.04593
   D39       -1.03208   0.00000  -0.00002  -0.00002  -0.00003  -1.03212
   D40       -1.04939   0.00000  -0.00004   0.00002  -0.00001  -1.04941
   D41        3.11572   0.00000  -0.00004   0.00001  -0.00002   3.11570
   D42        1.03767   0.00000  -0.00004   0.00002  -0.00002   1.03765
   D43        3.07871   0.00000  -0.00077   0.00017  -0.00060   3.07811
   D44       -0.05649   0.00000  -0.00084   0.00007  -0.00077  -0.05726
   D45        3.10750   0.00000   0.00001  -0.00013  -0.00012   3.10738
   D46       -0.03993   0.00000   0.00007  -0.00004   0.00003  -0.03990
   D47       -3.04971   0.00000   0.00093   0.00063   0.00155  -3.04815
   D48       -1.65125   0.00000   0.00015   0.00029   0.00044  -1.65081
   D49        1.52021   0.00000   0.00021   0.00001   0.00022   1.52043
   D50        2.48415   0.00000  -0.00003  -0.00001  -0.00005   2.48410
   D51       -0.62758   0.00000   0.00003  -0.00030  -0.00027  -0.62785
   D52        0.49454   0.00000  -0.00010  -0.00010  -0.00020   0.49434
   D53       -2.61718   0.00000  -0.00004  -0.00038  -0.00042  -2.61761
   D54       -2.57895   0.00000   0.00049  -0.00009   0.00041  -2.57855
   D55        1.56927   0.00000   0.00057  -0.00007   0.00050   1.56977
   D56       -0.43116   0.00000   0.00052  -0.00012   0.00040  -0.43075
   D57        1.52796   0.00000   0.00023  -0.00053  -0.00030   1.52766
   D58       -0.60700   0.00000   0.00031  -0.00051  -0.00020  -0.60721
   D59       -2.60742   0.00000   0.00026  -0.00056  -0.00030  -2.60773
   D60       -0.46436   0.00000   0.00019  -0.00053  -0.00034  -0.46470
   D61       -2.59933   0.00000   0.00027  -0.00052  -0.00024  -2.59957
   D62        1.68344   0.00000   0.00023  -0.00056  -0.00034   1.68310
   D63       -0.97009   0.00000   0.00024  -0.00050  -0.00026  -0.97035
   D64       -3.08250   0.00000   0.00035  -0.00047  -0.00012  -3.08262
   D65        1.21074   0.00000   0.00035  -0.00044  -0.00009   1.21066
   D66        2.14139   0.00000   0.00020  -0.00020   0.00000   2.14138
   D67        0.02898   0.00000   0.00030  -0.00017   0.00013   0.02911
   D68       -1.96097   0.00000   0.00030  -0.00014   0.00017  -1.96080
   D69        1.56197   0.00000   0.00497   0.00527   0.01025   1.57222
   D70       -1.28857  -0.00001  -0.00438  -0.00439  -0.00878  -1.29736
   D71       -1.55755   0.00000   0.00496   0.00509   0.01006  -1.54749
   D72        1.87509  -0.00001  -0.00439  -0.00457  -0.00897   1.86612
   D73       -0.95026   0.00000  -0.00002   0.00003   0.00001  -0.95024
   D74       -3.01473   0.00000  -0.00002   0.00002   0.00000  -3.01473
   D75        1.12024   0.00000  -0.00001   0.00000  -0.00002   1.12023
   D76       -3.07933   0.00000  -0.00002   0.00002   0.00001  -3.07932
   D77        1.13938   0.00000  -0.00002   0.00001  -0.00001   1.13938
   D78       -1.00883   0.00000  -0.00002  -0.00001  -0.00002  -1.00885
   D79        1.13305   0.00000  -0.00001   0.00002   0.00001   1.13306
   D80       -0.93143   0.00000  -0.00001   0.00000   0.00000  -0.93143
   D81       -3.07964   0.00000  -0.00001  -0.00002  -0.00002  -3.07966
   D82       -3.08960   0.00000  -0.00012   0.00001  -0.00011  -3.08971
   D83        1.07833   0.00000  -0.00013   0.00001  -0.00012   1.07821
   D84       -1.02337   0.00000  -0.00014   0.00002  -0.00012  -1.02349
   D85       -1.03348   0.00000  -0.00012   0.00002  -0.00010  -1.03359
   D86        3.13445   0.00000  -0.00013   0.00002  -0.00011   3.13433
   D87        1.03274   0.00000  -0.00014   0.00003  -0.00011   1.03263
   D88        1.11630   0.00000  -0.00016   0.00004  -0.00011   1.11619
   D89       -0.99895   0.00000  -0.00017   0.00004  -0.00012  -0.99908
   D90       -3.10066   0.00000  -0.00018   0.00005  -0.00012  -3.10078
   D91        1.43056   0.00000  -0.00008  -0.00002  -0.00010   1.43046
   D92       -0.74214   0.00000  -0.00006  -0.00002  -0.00008  -0.74221
   D93       -2.77878   0.00000  -0.00008  -0.00001  -0.00009  -2.77886
   D94       -0.64069   0.00000  -0.00008   0.00000  -0.00008  -0.64076
   D95       -2.81338   0.00000  -0.00006   0.00000  -0.00006  -2.81344
   D96        1.43317   0.00000  -0.00008   0.00001  -0.00007   1.43310
   D97       -2.76667   0.00000  -0.00004  -0.00004  -0.00008  -2.76675
   D98        1.34382   0.00000  -0.00002  -0.00004  -0.00006   1.34376
   D99       -0.69282   0.00000  -0.00004  -0.00003  -0.00007  -0.69289
   D100      -3.10429   0.00000   0.00007   0.00001   0.00008  -3.10421
   D101       0.00987   0.00000   0.00002   0.00001   0.00003   0.00990
   D102      -2.82638   0.00000   0.00027   0.00018   0.00044  -2.82593
   D103      -0.77111   0.00000   0.00013   0.00010   0.00023  -0.77088
   D104       1.28639   0.00000   0.00013   0.00008   0.00021   1.28660
   D105      -0.57510   0.00000   0.00025   0.00018   0.00043  -0.57468
   D106       1.48016   0.00000   0.00011   0.00010   0.00021   1.48037
   D107      -2.74552   0.00000   0.00011   0.00008   0.00019  -2.74533
   D108       1.36427   0.00000   0.00034   0.00018   0.00053   1.36480
   D109      -2.86365   0.00000   0.00020   0.00011   0.00031  -2.86333
   D110      -0.80614   0.00000   0.00021   0.00008   0.00029  -0.80585
   D111      -0.49528   0.00000  -0.00090   0.00036  -0.00054  -0.49582
   D112       2.67379   0.00000  -0.00085   0.00035  -0.00049   2.67329
   D113      -2.74122   0.00000  -0.00086   0.00035  -0.00051  -2.74173
   D114       0.42785   0.00000  -0.00081   0.00034  -0.00047   0.42738
   D115       1.57913   0.00000  -0.00096   0.00034  -0.00062   1.57851
   D116      -1.53499   0.00000  -0.00091   0.00033  -0.00057  -1.53556
   D117       0.34788   0.00000  -0.00269   0.00255  -0.00014   0.34774
   D118       2.57832   0.00000  -0.00257   0.00258   0.00000   2.57832
   D119      -1.61218   0.00000  -0.00261   0.00259  -0.00002  -1.61220
   D120       2.59322   0.00000  -0.00035   0.00055   0.00020   2.59342
   D121       0.18475   0.00000  -0.00051   0.00040  -0.00010   0.18465
   D122      -2.48160   0.00000   0.00264  -0.00284  -0.00020  -2.48180
   D123      -0.33849   0.00000   0.00281  -0.00282  -0.00001  -0.33850
         Item               Value     Threshold  Converged?
 Maximum Force            0.000023     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.006471     0.001800     NO 
 RMS     Displacement     0.000856     0.001200     YES
 Predicted change in Energy=-7.543427D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jun 12 09:27:18 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.029926    0.159987   -0.790068
      2          6           0        3.909167    0.520992    0.431771
      3          6           0        4.932765   -0.553906    0.779391
      4          1           0        4.470451   -1.483186    1.093047
      5          1           0        5.547530   -0.202091    1.600949
      6          1           0        5.587628   -0.767527   -0.060500
      7          6           0        4.618765    1.849414    0.180498
      8          1           0        3.939966    2.664252   -0.051202
      9          1           0        5.322956    1.758035   -0.642349
     10          1           0        5.172964    2.139165    1.066815
     11          6           0        2.514720   -1.259029   -0.721011
     12          8           0        1.425659   -1.547232   -0.281574
     13          7           0        1.864168    1.063921   -0.883248
     14          1           0        2.073326    1.934361   -0.420799
     15          1           0        1.690910    1.292491   -1.850228
     16         29           0        0.121646    0.357520   -0.102106
     17          1           0       -4.289384    0.576129    1.278220
     18          1           0       -3.409675   -1.599301    2.054736
     19          1           0       -3.950303   -2.368809    0.567186
     20          6           0       -4.144319   -1.552321    1.258853
     21          6           0       -4.155591   -0.207658    0.535263
     22          1           0       -5.248018   -0.984953   -1.157957
     23          6           0       -5.333985   -0.175391   -0.436517
     24          1           0       -5.402669    0.757952   -0.977988
     25          8           0       -3.608103    2.236950   -0.766489
     26          6           0       -2.819984    0.048652   -0.196913
     27          1           0       -5.117006   -1.725128    1.707157
     28          7           0       -1.625837   -0.437179    0.510150
     29          6           0       -2.546754    1.499191   -0.563284
     30          8           0       -1.427340    1.934128   -0.687530
     31          1           0       -3.341606    3.122864   -1.023727
     32          1           0       -6.261587   -0.316849    0.108866
     33          8           0       -0.786242   -3.241323    0.356682
     34          8           0       -0.384616   -0.329869   -2.157045
     35         17           0        0.601839    1.136983    2.074244
     36          1           0       -0.166936   -1.185797   -2.517424
     37          1           0       -1.067444   -4.010164   -0.129824
     38          1           0        0.097535   -3.035369    0.052302
     39          1           0       -0.657923    0.223605   -2.884524
     40          1           0        3.233047    0.636156    1.274286
     41          1           0        3.634624    0.237452   -1.687376
     42          8           0        3.354156   -2.143962   -1.186994
     43          1           0        2.995615   -3.030164   -1.093968
     44          1           0       -2.846628   -0.473185   -1.151243
     45          1           0       -1.678713   -0.198222    1.489558
     46          1           0       -1.570176   -1.449922    0.455531
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547993   0.000000
     3  C    2.567808   1.524466   0.000000
     4  H    2.884658   2.183817   1.084286   0.000000
     5  H    3.490901   2.138705   1.084744   1.749077   0.000000
     6  H    2.816805   2.172520   1.086230   1.758102   1.755488
     7  C    2.514074   1.526883   2.496641   3.458463   2.662510
     8  H    2.765039   2.197220   3.468728   4.334970   3.678286
     9  H    2.798850   2.163980   2.742018   3.774106   2.987459
    10  H    3.458001   2.149173   2.718996   3.689938   2.430448
    11  C    1.511229   2.538083   2.931782   2.676927   3.963150
    12  O    2.397256   3.309717   3.796332   3.341323   4.726851
    13  N    1.478097   2.491198   3.846819   4.145625   4.619651
    14  H    2.049353   2.468765   3.975968   4.440446   4.552141
    15  H    2.049260   3.274660   4.564394   4.908472   5.386828
    16  Cu   2.995064   3.828455   4.975400   4.871211   5.714349
    17  H    7.617303   8.242316   9.304507   9.000543   9.872926
    18  H    7.256478   7.790707   8.503862   7.939440   9.076874
    19  H    7.547221   8.374997   9.069058   8.483511   9.796539
    20  C    7.655056   8.357113   9.144407   8.616643   9.791430
    21  C    7.315964   8.098270   9.098225   8.737659   9.761469
    22  H    8.364842   9.415367  10.372437   9.988187  11.169972
    23  C    8.378096   9.309927  10.345427  10.008839  11.070653
    24  H    8.455858   9.420927  10.565536  10.333943  11.290680
    25  O    6.955413   7.803185   9.117294   9.086271   9.766232
    26  C    5.880959   6.774941   7.837178   7.560487   8.562154
    27  H    8.727102   9.388476  10.160237   9.610151  10.773266
    28  N    4.870658   5.617874   6.565164   6.212779   7.259635
    29  C    5.739709   6.604993   7.871543   7.802511   8.549602
    30  O    4.798470   5.632771   6.985206   7.045029   7.645220
    31  H    7.030623   7.839766   9.232285   9.312608   9.846877
    32  H    9.347067  10.210313  11.216920  10.839999  11.903559
    33  O    5.238996   6.017268   6.333082   5.591609   7.134549
    34  O    3.710483   5.085519   6.078436   5.955242   7.023475
    35  Cl   3.880001   3.743739   4.826248   4.774326   5.145579
    36  H    3.874897   5.312768   6.105344   5.884667   7.112229
    37  H    5.883411   6.753772   6.983903   6.208809   7.826550
    38  H    4.418009   5.226877   5.483226   4.755504   6.334684
    39  H    4.241583   5.651953   6.729382   6.710769   7.668659
    40  H    2.128274   1.086385   2.133123   2.460818   2.483183
    41  H    1.084815   2.155587   2.897647   3.374901   3.829555
    42  O    2.360266   3.167084   2.981099   2.623228   4.044055
    43  H    3.204777   3.971545   3.659765   3.057993   4.666139
    44  H    5.921592   7.009643   8.015786   7.719883   8.837983
    45  H    5.243691   5.732416   6.659016   6.294487   7.227102
    46  H    5.030334   5.823081   6.572364   6.074266   7.316475
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.800920   0.000000
     8  H    3.806833   1.085548   0.000000
     9  H    2.605199   1.086882   1.755945   0.000000
    10  H    3.145098   1.084736   1.745269   1.757555   0.000000
    11  C    3.181292   3.860329   4.227542   4.122506   4.670151
    12  O    4.240142   4.684724   4.910338   5.122878   5.426783
    13  N    4.230280   3.055545   2.749963   3.535963   3.988362
    14  H    4.447508   2.616874   2.038060   3.261942   3.444227
    15  H    4.757227   3.606430   3.190059   3.855834   4.620682
    16  Cu   5.580719   4.746545   4.461298   5.413588   5.482377
    17  H   10.057483   9.065394   8.593593   9.873326   9.592905
    18  H    9.279954   8.936568   8.753862   9.736777   9.413491
    19  H    9.691761   9.558863   9.379257  10.221896  10.188497
    20  C    9.852279   9.461833   9.211482  10.207954  10.023758
    21  C    9.777459   9.019242   8.609870   9.751593   9.633902
    22  H   10.893250  10.352704   9.947897  10.933221  11.104350
    23  C   10.944114  10.175351   9.706607  10.832861  10.863386
    24  H   11.133530  10.147044   9.580070  10.777377  10.859696
    25  O    9.699833   8.290254   7.593917   8.944752   8.970937
    26  C    8.448236   7.662908   7.249795   8.332339   8.357899
    27  H   10.891777  10.483000  10.217008  11.253685  11.010282
    28  N    7.243538   6.658245   6.396262   7.377869   7.291854
    29  C    8.459254   7.212526   6.610381   7.874363   7.915860
    30  O    7.543334   6.108685   5.453987   6.752744   6.832554
    31  H    9.787450   8.151033   7.360532   8.779683   8.822468
    32  H   11.858991  11.094137  10.629406  11.792841  11.734506
    33  O    6.849812   7.427027   7.574908   7.957005   8.060153
    34  O    6.344662   5.936934   5.665805   6.263387   6.883030
    35  Cl   5.748250   4.497724   4.241835   5.482201   4.786906
    36  H    6.271079   6.276481   6.145875   6.505457   7.239937
    37  H    7.403343   8.170919   8.344350   8.623921   8.842448
    38  H    5.941124   6.657256   6.874640   7.124906   7.318813
    39  H    6.925631   6.315144   5.926639   6.569074   7.299431
    40  H    3.048939   2.142097   2.523852   3.049561   2.462795
    41  H    2.733301   2.656296   2.942730   2.500944   3.683554
    42  O    2.855164   4.406395   4.975150   4.404360   5.170386
    43  H    3.592509   5.298033   5.865623   5.342970   6.010973
    44  H    8.509585   7.930958   7.557213   8.484069   8.721125
    45  H    7.451610   6.750161   6.491322   7.575971   7.251729
    46  H    7.208752   7.018849   6.895279   7.681900   7.663234
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209223   0.000000
    13  N    2.417775   2.715221   0.000000
    14  H    3.237699   3.544059   1.007607   0.000000
    15  H    2.909303   3.255006   1.008619   1.612919   0.000000
    16  Cu   2.953486   2.315328   2.036068   2.529239   2.528378
    17  H    7.325337   6.293119   6.540344   6.724251   6.787068
    18  H    6.551260   5.370429   6.598328   6.976987   7.044656
    19  H    6.684877   5.504212   6.906191   7.468434   7.146488
    20  C    6.953321   5.779066   6.894581   7.323749   7.197864
    21  C    6.868526   5.797588   6.314000   6.655953   6.490192
    22  H    7.779854   6.754418   7.406520   7.916304   7.335851
    23  C    7.928264   6.899184   7.317709   7.701919   7.314534
    24  H    8.174307   7.240506   7.273893   7.588472   7.166966
    25  O    7.050737   6.316165   5.597802   5.699974   5.490541
    26  C    5.517588   4.536463   4.841809   5.248858   4.962737
    27  H    8.022250   6.840553   7.951465   8.343917   8.252802
    28  N    4.397204   3.342256   4.046603   4.491624   4.423116
    29  C    5.766383   5.013993   4.443881   4.642717   4.433594
    30  O    5.073185   4.519322   3.410219   3.510814   3.389256
    31  H    7.320463   6.714716   5.599917   5.576518   5.418450
    32  H    8.865661   7.794872   8.301729   8.649813   8.346870
    33  O    3.998407   2.858289   5.205499   5.964001   5.618025
    34  O    3.366256   2.876884   2.936364   3.766001   2.652168
    35  Cl   4.148907   3.665183   3.216453   3.004384   4.075750
    36  H    3.228582   2.768758   3.443421   4.376071   3.168384
    37  H    4.555232   3.507795   5.908328   6.729523   6.219844
    38  H    3.097770   2.022359   4.560748   5.368966   4.988871
    39  H    4.116388   3.775252   3.327488   4.056643   2.780162
    40  H    2.844104   3.233347   2.590707   2.429733   3.545638
    41  H    2.104164   3.168739   2.112862   2.630849   2.217577
    42  O    1.305718   2.212459   3.550047   4.342844   3.874980
    43  H    1.872772   2.307343   4.252776   5.094142   4.578157
    44  H    5.435688   4.490250   4.962471   5.525919   4.918887
    45  H    4.857654   3.820191   4.446934   4.719658   4.973003
    46  H    4.255239   3.086716   4.461665   5.049399   4.844795
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.627124   0.000000
    18  H    4.577264   2.471713   0.000000
    19  H    4.945866   3.048476   1.759894   0.000000
    20  C    4.868075   2.133476   1.084131   1.087519   0.000000
    21  C    4.361240   1.088214   2.191315   2.171113   1.527032
    22  H    5.634744   3.048100   3.752109   2.564222   2.716804
    23  C    5.491787   2.143898   3.454972   2.780841   2.487070
    24  H    5.607635   2.522486   4.327365   3.778037   3.453152
    25  O    4.229029   2.720901   4.766079   4.807161   4.329908
    26  C    2.959320   2.147880   2.851914   2.775894   2.536973
    27  H    5.920670   2.482888   1.746890   1.753584   1.084878
    28  N    2.014969   2.951476   2.630276   3.022844   2.854269
    29  C    2.938785   2.698136   4.147206   4.267239   3.896681
    30  O    2.286432   3.728221   4.892320   5.143434   4.829669
    31  H    4.526658   3.561335   5.637413   5.749782   5.264207
    32  H    6.422222   2.460565   3.683001   3.124520   2.707708
    33  O    3.739842   5.262526   3.530159   3.288902   3.865660
    34  O    2.225214   5.279119   5.338684   4.928776   5.224760
    35  Cl   2.361068   4.987211   4.855911   5.940017   5.515726
    36  H    2.880776   5.874170   5.620586   5.022768   5.496743
    37  H    4.526739   5.779063   4.008816   3.389800   4.175713
    38  H    3.396486   5.812990   4.286322   4.134537   4.652797
    39  H    2.892665   5.535362   5.940659   5.429059   5.698811
    40  H    3.413636   7.522672   7.052101   7.818588   7.695141
    41  H    3.855972   8.467548   8.185305   8.331073   8.508555
    42  O    4.228891   8.479380   7.520298   7.515506   7.909447
    43  H    4.551911   8.467812   7.279385   7.172350   7.661491
    44  H    3.255981   3.014116   3.444338   2.786482   2.942294
    45  H    2.466482   2.731280   2.297538   3.274498   2.822414
    46  H    2.537728   3.489383   2.442034   2.553787   2.698523
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159763   0.000000
    23  C    1.527747   1.087776   0.000000
    24  H    2.185757   1.758984   1.081220   0.000000
    25  O    2.823191   3.636375   2.984449   2.335087   0.000000
    26  C    1.544546   2.808432   2.535312   2.789883   2.394618
    27  H    2.144848   2.962078   2.654074   3.668419   4.908541
    28  N    2.540269   4.025273   3.836023   4.231708   3.565130
    29  C    2.590076   3.717718   3.254066   2.979541   1.308450
    30  O    3.677747   4.831139   4.446903   4.155838   2.203103
    31  H    3.766351   4.530627   3.897804   3.137337   0.960228
    32  H    2.151500   1.754572   1.085310   1.753336   3.785381
    33  O    4.537348   5.224249   5.541757   6.251955   6.263855
    34  O    4.635052   5.007993   5.242169   5.268243   4.348916
    35  Cl   5.177805   7.012172   6.577252   6.746399   5.196470
    36  H    5.117130   5.263637   5.661226   5.793179   5.159709
    37  H    4.943484   5.261763   5.744816   6.499884   6.773973
    38  H    5.130134   5.851825   6.157907   6.760401   6.496115
    39  H    4.910663   5.050804   5.293155   5.141306   4.152493
    40  H    7.473295   8.970633   8.773795   8.925422   7.316326
    41  H    8.113304   8.981975   9.064824   9.080023   7.569882
    42  O    7.944290   8.679950   8.939926   9.227501   8.236642
    43  H    7.858796   8.493789   8.829734   9.213818   8.453331
    44  H    2.151322   2.455325   2.605082   2.842368   2.841251
    45  H    2.654372   4.513116   4.131743   4.568468   3.839577
    46  H    2.869485   4.043026   4.072645   4.649482   4.386285
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471036   0.000000
    28  N    1.470360   3.908952   0.000000
    29  C    1.520837   4.707158   2.397890   0.000000
    30  O    2.394824   5.721741   2.664007   1.207350   0.000000
    31  H    3.225910   5.840617   4.239169   1.865506   2.278275
    32  H    3.474438   2.418233   4.654641   4.189244   5.391760
    33  O    3.907238   4.783111   2.931159   5.139865   5.318522
    34  O    3.149034   6.266923   2.943819   3.249673   2.893515
    35  Cl   4.248704   6.405593   3.144347   4.123273   3.518579
    36  H    3.734608   6.530020   3.443112   4.085506   3.830282
    37  H    4.421525   4.999484   3.672545   5.720947   5.981234
    38  H    4.252671   5.625541   3.151226   5.285210   5.250570
    39  H    3.453748   6.690630   3.591282   3.253146   2.888715
    40  H    6.256898   8.688293   5.034352   6.125977   5.220408
    41  H    6.627148   9.589871   5.740793   6.408198   5.431564
    42  O    6.626298   8.961704   5.531161   6.962925   6.304204
    43  H    6.641160   8.681247   5.536658   7.177363   6.661225
    44  H    1.088011   3.859071   2.062002   2.079876   2.832766
    45  H    2.051251   3.768376   1.009523   2.801583   3.057747
    46  H    2.057529   3.771248   1.015740   3.269397   3.574742
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.651955   0.000000
    33  O    6.995591   6.212355   0.000000
    34  O    4.685037   6.298675   3.867388   0.000000
    35  Cl   5.393691   7.285804   4.903707   4.585689   0.000000
    36  H    5.556458   6.693073   3.587368   0.953872   5.202858
    37  H    7.539958   6.377826   0.952302   4.256812   5.842734
    38  H    7.135080   6.916066   0.957144   3.526104   4.663806
    39  H    4.366970   6.376011   4.746326   0.954074   5.197176
    40  H    7.395312   9.613245   5.659639   5.078850   2.795356
    41  H    7.578511  10.073168   5.985324   4.086163   4.914949
    42  O    8.520525   9.873201   4.553025   4.267358   5.382892
    43  H    8.833179   9.721351   4.056034   4.455074   5.756114
    44  H    3.632194   3.643385   3.765849   2.663397   4.988820
    45  H    4.484577   4.787809   3.367547   3.871657   2.706575
    46  H    5.122162   4.838736   1.957918   3.079874   3.745658
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.806389   0.000000
    38  H    3.177161   1.529893   0.000000
    39  H    1.536960   5.067631   4.451581   0.000000
    40  H    5.408924   6.484908   4.980439   5.710126   0.000000
    41  H    4.143245   6.525156   5.123362   4.456379   3.015240
    42  O    3.884098   4.914354   3.596672   4.958201   3.715053
    43  H    3.928058   4.289338   3.116541   5.209744   4.371144
    44  H    3.091119   4.088889   4.084287   2.877536   6.638996
    45  H    4.395074   4.186520   3.642823   4.511379   4.986774
    46  H    3.298076   2.673989   2.336128   3.845629   5.300286
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.449526   0.000000
    43  H    3.381979   0.960500   0.000000
    44  H    6.542100   6.422033   6.377556   0.000000
    45  H    6.205987   6.023255   6.045150   2.900596   0.000000
    46  H    5.876157   5.237235   5.073909   2.272678   1.627189
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.16D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.016012   -0.137751   -0.746489
      2          6           0       -3.888495   -0.557951    0.461190
      3          6           0       -4.921330    0.491587    0.855802
      4          1           0       -4.467032    1.411345    1.206994
      5          1           0       -5.530513    0.099843    1.663330
      6          1           0       -5.580449    0.733825    0.027081
      7          6           0       -4.586101   -1.881468    0.156197
      8          1           0       -3.900210   -2.679346   -0.110932
      9          1           0       -5.293337   -1.762546   -0.660496
     10          1           0       -5.135138   -2.213329    1.030885
     11          6           0       -2.514138    1.282025   -0.619319
     12          8           0       -1.426691    1.562063   -0.170704
     13          7           0       -1.841966   -1.025752   -0.880060
     14          1           0       -2.041595   -1.916733   -0.453945
     15          1           0       -1.669141   -1.212025   -1.856147
     16         29           0       -0.104147   -0.335904   -0.074042
     17          1           0        4.312455   -0.569609    1.285844
     18          1           0        3.414189    1.562903    2.154678
     19          1           0        3.943477    2.399082    0.699382
     20          6           0        4.147106    1.556297    1.355848
     21          6           0        4.169219    0.243228    0.576627
     22          1           0        5.249652    1.101088   -1.085094
     23          6           0        5.345251    0.262940   -0.398345
     24          1           0        5.421353   -0.646250   -0.978534
     25          8           0        3.641506   -2.149978   -0.824977
     26          6           0        2.834148    0.004921   -0.162573
     27          1           0        5.119306    1.719556    1.808763
     28          7           0        1.637339    0.449270    0.566920
     29          6           0        2.573740   -1.431595   -0.588667
     30          8           0        1.458182   -1.871699   -0.728436
     31          1           0        3.382755   -3.026886   -1.118434
     32          1           0        6.272928    0.390387    0.150356
     33          8           0        0.770708    3.249176    0.532791
     34          8           0        0.390033    0.441619   -2.099584
     35         17           0       -0.571058   -1.210240    2.068894
     36          1           0        0.163257    1.309732   -2.423350
     37          1           0        1.043279    4.040350    0.078226
     38          1           0       -0.111885    3.047640    0.222084
     39          1           0        0.666635   -0.078308   -2.850199
     40          1           0       -3.209049   -0.701728    1.296602
     41          1           0       -3.622354   -0.183449   -1.644867
     42          8           0       -3.363200    2.177552   -1.045962
     43          1           0       -3.012853    3.062497   -0.916772
     44          1           0        2.853265    0.566426   -1.094300
     45          1           0        1.695115    0.170100    1.535353
     46          1           0        1.571903    1.462828    0.554834
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4675528      0.1589115      0.1442643
 Leave Link  202 at Sat Jun 12 09:27:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2616.5486272114 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3092
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     215
 GePol: Fraction of low-weight points (<1% of avg)   =       6.95%
 GePol: Cavity surface area                          =    409.303 Ang**2
 GePol: Cavity volume                                =    452.666 Ang**3
 Leave Link  301 at Sat Jun 12 09:27:19 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.44D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   669   673   673   674   674 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Sat Jun 12 09:27:20 2021, MaxMem=  4294967296 cpu:        17.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jun 12 09:27:20 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29577.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000016   -0.000022    0.000024 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Leave Link  401 at Sat Jun 12 09:27:23 2021, MaxMem=  4294967296 cpu:        38.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28681392.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3088.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.34D-15 for   2390   1688.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   3088.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.41D-11 for   2750   2746.
 E= -3057.96264394501    
 DIIS: error= 1.48D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96264394501     IErMin= 1 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-05 BMatP= 5.41D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 RMSDP=7.00D-05 MaxDP=5.88D-03              OVMax= 8.71D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.90D-05    CP:  1.00D+00
 E= -3057.96265778845     Delta-E=       -0.000013843443 Rises=F Damp=F
 DIIS: error= 1.59D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96265778845     IErMin= 2 ErrMin= 1.59D-05
 ErrMax= 1.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 5.41D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff:     -0.118D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=3.97D-03 DE=-1.38D-05 OVMax= 2.13D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.93D-06    CP:  1.00D+00  1.09D+00
 E= -3057.96265821011     Delta-E=       -0.000000421656 Rises=F Damp=F
 DIIS: error= 3.98D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96265821011     IErMin= 3 ErrMin= 3.98D-06
 ErrMax= 3.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-01 0.217D+00 0.812D+00
 Coeff:     -0.292D-01 0.217D+00 0.812D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=5.21D-04 DE=-4.22D-07 OVMax= 4.91D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  1.00D+00  1.09D+00  1.03D+00
 E= -3057.96265822732     Delta-E=       -0.000000017212 Rises=F Damp=F
 DIIS: error= 4.64D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96265822732     IErMin= 3 ErrMin= 3.98D-06
 ErrMax= 4.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 1.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.643D-02-0.978D-01 0.471D+00 0.621D+00
 Coeff:      0.643D-02-0.978D-01 0.471D+00 0.621D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.23D-07 MaxDP=8.58D-05 DE=-1.72D-08 OVMax= 2.24D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.41D-07    CP:  1.00D+00  1.09D+00  1.07D+00  9.21D-01
 E= -3057.96265823954     Delta-E=       -0.000000012222 Rises=F Damp=F
 DIIS: error= 1.85D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96265823954     IErMin= 5 ErrMin= 1.85D-06
 ErrMax= 1.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 7.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-02-0.678D-01 0.171D+00 0.306D+00 0.585D+00
 Coeff:      0.557D-02-0.678D-01 0.171D+00 0.306D+00 0.585D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.54D-07 MaxDP=5.50D-05 DE=-1.22D-08 OVMax= 1.97D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.00D+00  1.09D+00  1.07D+00  8.99D-01  1.12D+00
 E= -3057.96265824177     Delta-E=       -0.000000002224 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96265824177     IErMin= 6 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 6.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-02-0.109D-01-0.137D-01 0.117D-01 0.236D+00 0.775D+00
 Coeff:      0.113D-02-0.109D-01-0.137D-01 0.117D-01 0.236D+00 0.775D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=2.05D-05 DE=-2.22D-09 OVMax= 1.69D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.66D-08    CP:  1.00D+00  1.09D+00  1.08D+00  9.30D-01  1.24D+00
                    CP:  1.16D+00
 E= -3057.96265824347     Delta-E=       -0.000000001703 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96265824347     IErMin= 7 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-02 0.194D-01-0.681D-01-0.105D+00-0.913D-01 0.351D+00
 Coeff-Com:  0.895D+00
 Coeff:     -0.148D-02 0.194D-01-0.681D-01-0.105D+00-0.913D-01 0.351D+00
 Coeff:      0.895D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.37D-05 DE=-1.70D-09 OVMax= 2.30D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.23D-08    CP:  1.00D+00  1.09D+00  1.08D+00  9.45D-01  1.33D+00
                    CP:  1.20D+00  1.59D+00
 E= -3057.96265824560     Delta-E=       -0.000000002134 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96265824560     IErMin= 8 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-02 0.166D-01 0.286D-02-0.274D-01-0.254D+00-0.762D+00
 Coeff-Com:  0.593D-01 0.197D+01
 Coeff:     -0.157D-02 0.166D-01 0.286D-02-0.274D-01-0.254D+00-0.762D+00
 Coeff:      0.593D-01 0.197D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=2.19D-05 DE=-2.13D-09 OVMax= 5.69D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.00D+00  1.09D+00  1.08D+00  9.53D-01  1.44D+00
                    CP:  1.33D+00  2.93D+00  3.00D+00
 E= -3057.96265824980     Delta-E=       -0.000000004194 Rises=F Damp=F
 DIIS: error= 8.23D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96265824980     IErMin= 9 ErrMin= 8.23D-07
 ErrMax= 8.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 8.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-02-0.165D-01 0.912D-01 0.125D+00-0.126D-01-0.924D+00
 Coeff-Com: -0.124D+01 0.117D+01 0.181D+01
 Coeff:      0.105D-02-0.165D-01 0.912D-01 0.125D+00-0.126D-01-0.924D+00
 Coeff:     -0.124D+01 0.117D+01 0.181D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.87D-07 MaxDP=4.35D-05 DE=-4.19D-09 OVMax= 1.03D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  1.00D+00  1.09D+00  1.08D+00  9.63D-01  1.58D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  2.59D+00
 E= -3057.96265825406     Delta-E=       -0.000000004266 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96265825406     IErMin=10 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 5.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.145D-01 0.391D-01 0.640D-01 0.101D+00-0.140D+00
 Coeff-Com: -0.572D+00-0.259D+00 0.839D+00 0.942D+00
 Coeff:      0.111D-02-0.145D-01 0.391D-01 0.640D-01 0.101D+00-0.140D+00
 Coeff:     -0.572D+00-0.259D+00 0.839D+00 0.942D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=1.77D-05 DE=-4.27D-09 OVMax= 4.59D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.34D-08    CP:  1.00D+00  1.09D+00  1.08D+00  9.66D-01  1.67D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
 E= -3057.96265825468     Delta-E=       -0.000000000615 Rises=F Damp=F
 DIIS: error= 6.75D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96265825468     IErMin=11 ErrMin= 6.75D-08
 ErrMax= 6.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-12 BMatP= 1.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.956D-05 0.182D-03-0.606D-02-0.706D-02 0.126D-01 0.986D-01
 Coeff-Com:  0.863D-01-0.169D+00-0.136D+00 0.104D+00 0.102D+01
 Coeff:      0.956D-05 0.182D-03-0.606D-02-0.706D-02 0.126D-01 0.986D-01
 Coeff:      0.863D-01-0.169D+00-0.136D+00 0.104D+00 0.102D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.24D-08 MaxDP=3.32D-06 DE=-6.15D-10 OVMax= 6.88D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.09D+00  1.08D+00  9.70D-01  1.69D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.28D+00
 E= -3057.96265825469     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 5.65D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96265825469     IErMin=12 ErrMin= 5.65D-08
 ErrMax= 5.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-12 BMatP= 8.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-03 0.187D-02-0.672D-02-0.968D-02-0.886D-02 0.532D-01
 Coeff-Com:  0.951D-01-0.191D-01-0.155D+00-0.850D-01 0.351D+00 0.783D+00
 Coeff:     -0.133D-03 0.187D-02-0.672D-02-0.968D-02-0.886D-02 0.532D-01
 Coeff:      0.951D-01-0.191D-01-0.155D+00-0.850D-01 0.351D+00 0.783D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.91D-09 MaxDP=1.23D-06 DE=-1.36D-11 OVMax= 1.24D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.94D-09    CP:  1.00D+00  1.09D+00  1.08D+00  9.71D-01  1.70D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.34D+00  1.13D+00
 E= -3057.96265825457     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 5.57D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -3057.96265825469     IErMin=13 ErrMin= 5.57D-08
 ErrMax= 5.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 2.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04 0.147D-03 0.557D-03 0.584D-03-0.314D-02-0.148D-01
 Coeff-Com: -0.929D-02 0.337D-01 0.122D-01-0.304D-01-0.174D+00 0.797D-01
 Coeff-Com:  0.110D+01
 Coeff:     -0.143D-04 0.147D-03 0.557D-03 0.584D-03-0.314D-02-0.148D-01
 Coeff:     -0.929D-02 0.337D-01 0.122D-01-0.304D-01-0.174D+00 0.797D-01
 Coeff:      0.110D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.50D-09 MaxDP=8.11D-07 DE= 1.26D-10 OVMax= 8.64D-07

 Error on total polarization charges =  0.01657
 SCF Done:  E(UBHandHLYP) =  -3057.96265825     A.U. after   13 cycles
            NFock= 13  Conv=0.45D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053151442224D+03 PE=-1.246924443204D+04 EE= 3.741581704354D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Sat Jun 12 09:36:03 2021, MaxMem=  4294967296 cpu:      8278.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10668725D+03


 **** Warning!!: The largest beta MO coefficient is  0.10556360D+03

 Leave Link  801 at Sat Jun 12 09:36:03 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Sat Jun 12 09:36:05 2021, MaxMem=  4294967296 cpu:        32.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jun 12 09:36:05 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jun 12 09:57:21 2021, MaxMem=  4294967296 cpu:     20373.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.39D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.49D+01 5.57D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.02D-01 9.40D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-03 5.15D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 2.90D-05 6.08D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.68D-07 3.86D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.29D-09 2.71D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.99D-11 2.17D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.94D-13 2.24D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 7.87D-15 4.27D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 4.67D-16 1.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   992 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.73 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jun 12 12:26:00 2021, MaxMem=  4294967296 cpu:    142334.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Sat Jun 12 12:26:25 2021, MaxMem=  4294967296 cpu:       398.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jun 12 12:26:25 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jun 12 12:40:09 2021, MaxMem=  4294967296 cpu:     13166.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.86872527D-02 1.87461892D+00-5.39184845D+00
 Polarizability= 2.63447005D+02 5.25860319D+00 2.32296865D+02
                 3.78953297D-01-1.02896350D+00 2.17436113D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000558   -0.000003094    0.000000979
      2        6           0.000000425   -0.000002447    0.000001095
      3        6          -0.000000667   -0.000003026    0.000002364
      4        1          -0.000001495   -0.000002406    0.000002945
      5        1          -0.000000748   -0.000002804    0.000002339
      6        1          -0.000000465   -0.000004167    0.000002802
      7        6           0.000001392   -0.000003238    0.000000341
      8        1           0.000002032   -0.000002858   -0.000000561
      9        1           0.000001658   -0.000004413    0.000000691
     10        1           0.000001226   -0.000002951    0.000000323
     11        6          -0.000000240   -0.000002526    0.000002199
     12        8          -0.000000803   -0.000000901    0.000001376
     13        7           0.000001254   -0.000002328   -0.000000194
     14        1           0.000001523   -0.000001786   -0.000000938
     15        1           0.000002129   -0.000002189   -0.000000003
     16       29          -0.000000253   -0.000000106    0.000001235
     17        1           0.000000033    0.000004215   -0.000002427
     18        1          -0.000001978    0.000004289   -0.000000248
     19        1          -0.000001917    0.000003459    0.000000129
     20        6          -0.000001582    0.000004157   -0.000000610
     21        6          -0.000000342    0.000003587   -0.000001659
     22        1          -0.000000176    0.000003093   -0.000001542
     23        6           0.000000135    0.000003719   -0.000002237
     24        1           0.000001057    0.000003393   -0.000002986
     25        8           0.000001883    0.000001930   -0.000003446
     26        6           0.000000181    0.000002079   -0.000001272
     27        1          -0.000001913    0.000005273   -0.000000890
     28        7          -0.000000668    0.000002019   -0.000000407
     29        6           0.000001741    0.000001967   -0.000001829
     30        8           0.000001430    0.000000702   -0.000002041
     31        1           0.000002963    0.000001690   -0.000004187
     32        1          -0.000000183    0.000004849   -0.000002477
     33        8          -0.000002371    0.000001036    0.000002023
     34        8           0.000002632   -0.000002334   -0.000009619
     35       17          -0.000000166    0.000001085   -0.000001094
     36        1           0.000002633   -0.000007786    0.000006121
     37        1          -0.000002798    0.000000760    0.000002571
     38        1          -0.000002430   -0.000000169    0.000002518
     39        1          -0.000002024    0.000005184    0.000001118
     40        1           0.000000110   -0.000001385    0.000000629
     41        1           0.000000960   -0.000004057    0.000001222
     42        8          -0.000001077   -0.000003195    0.000002992
     43        1          -0.000001710   -0.000003102    0.000003555
     44        1          -0.000000115    0.000001073   -0.000000764
     45        1          -0.000000618    0.000002405   -0.000000722
     46        1          -0.000001217    0.000001304    0.000000586
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009619 RMS     0.000002461
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jun 12 12:40:09 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000008316 RMS     0.000000792
 Search for a local minimum.
 Step number   7 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .79212D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.50D-07 DEPred=-7.54D-08 R= 1.99D+00
 Trust test= 1.99D+00 RLast= 1.99D-02 DXMaxT set to 4.02D-01
 ITU=  0  1  1  0 -1  1  0
     Eigenvalues ---    0.00019   0.00030   0.00080   0.00108   0.00146
     Eigenvalues ---    0.00164   0.00171   0.00206   0.00228   0.00264
     Eigenvalues ---    0.00294   0.00331   0.00350   0.00400   0.00424
     Eigenvalues ---    0.00506   0.00642   0.00943   0.01060   0.01213
     Eigenvalues ---    0.01444   0.01591   0.01931   0.01945   0.01981
     Eigenvalues ---    0.02198   0.02452   0.02850   0.03108   0.03315
     Eigenvalues ---    0.03357   0.03618   0.03704   0.03964   0.04007
     Eigenvalues ---    0.04231   0.04388   0.04395   0.04520   0.04721
     Eigenvalues ---    0.04724   0.04733   0.04783   0.04852   0.04864
     Eigenvalues ---    0.04888   0.04948   0.04969   0.05074   0.05234
     Eigenvalues ---    0.05306   0.05336   0.05826   0.05855   0.06317
     Eigenvalues ---    0.06629   0.07111   0.07726   0.07844   0.08343
     Eigenvalues ---    0.09577   0.10463   0.10760   0.12252   0.12681
     Eigenvalues ---    0.12723   0.13098   0.13116   0.13536   0.13877
     Eigenvalues ---    0.13888   0.14485   0.14692   0.15005   0.15285
     Eigenvalues ---    0.15765   0.15884   0.15930   0.16459   0.16764
     Eigenvalues ---    0.17360   0.17948   0.19190   0.19432   0.19634
     Eigenvalues ---    0.20871   0.21011   0.24650   0.25361   0.25758
     Eigenvalues ---    0.26165   0.28840   0.29024   0.30726   0.31341
     Eigenvalues ---    0.32115   0.32336   0.32972   0.34304   0.34811
     Eigenvalues ---    0.34927   0.34988   0.35014   0.35211   0.35301
     Eigenvalues ---    0.35386   0.35495   0.35533   0.35543   0.35647
     Eigenvalues ---    0.35980   0.36190   0.36358   0.36380   0.36468
     Eigenvalues ---    0.37177   0.40797   0.45065   0.46929   0.47358
     Eigenvalues ---    0.47821   0.47913   0.49098   0.54714   0.55024
     Eigenvalues ---    0.55120   0.57309   0.57543   0.57974   0.67849
     Eigenvalues ---    0.86147   0.88681
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-4.45135841D-10.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  6.45D-05 SmlDif=  1.00D-05
 RMS Error=  0.7241715406D-05 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.35731   -0.36195    0.00426    0.00038
 Iteration  1 RMS(Cart)=  0.00029154 RMS(Int)=  0.00000204
 Iteration  2 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000198
 ITry= 1 IFail=0 DXMaxC= 2.20D-03 DCOld= 1.00D+10 DXMaxT= 4.02D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92528   0.00000   0.00000   0.00000   0.00000   2.92528
    R2        2.85581   0.00000   0.00000   0.00000   0.00000   2.85581
    R3        2.79320   0.00000  -0.00002   0.00000  -0.00002   2.79318
    R4        2.05000   0.00000   0.00000   0.00000   0.00000   2.05000
    R5        2.88082   0.00000   0.00000   0.00000   0.00000   2.88082
    R6        2.88539   0.00000   0.00000   0.00000   0.00000   2.88539
    R7        2.05297   0.00000   0.00000   0.00000   0.00000   2.05297
    R8        2.04900   0.00000   0.00000   0.00000   0.00000   2.04901
    R9        2.04987   0.00000   0.00000   0.00000   0.00000   2.04987
   R10        2.05268   0.00000   0.00000   0.00000   0.00000   2.05268
   R11        2.05139   0.00000   0.00000   0.00000   0.00000   2.05139
   R12        2.05391   0.00000   0.00000   0.00000   0.00000   2.05391
   R13        2.04985   0.00000   0.00000   0.00000   0.00000   2.04985
   R14        2.28510   0.00000   0.00000   0.00000   0.00000   2.28510
   R15        2.46745   0.00000   0.00000   0.00000   0.00000   2.46745
   R16        3.82170   0.00000   0.00004  -0.00003   0.00001   3.82171
   R17        1.90410   0.00000   0.00000   0.00000   0.00000   1.90410
   R18        1.90601   0.00000   0.00000   0.00000   0.00000   1.90602
   R19        3.84761   0.00000  -0.00012   0.00001  -0.00011   3.84750
   R20        3.80774   0.00000  -0.00004   0.00000  -0.00004   3.80770
   R21        4.20505   0.00000   0.00039  -0.00002   0.00037   4.20541
   R22        4.46177   0.00000   0.00004  -0.00001   0.00003   4.46180
   R23        2.05643   0.00000   0.00000   0.00000   0.00000   2.05643
   R24        2.04871   0.00000   0.00000   0.00000   0.00000   2.04871
   R25        2.05511   0.00000   0.00000   0.00000   0.00000   2.05511
   R26        2.88567   0.00000   0.00000   0.00000   0.00000   2.88567
   R27        2.05012   0.00000   0.00000   0.00000   0.00000   2.05012
   R28        2.88702   0.00000   0.00000   0.00000   0.00000   2.88702
   R29        2.91877   0.00000   0.00001   0.00000   0.00001   2.91878
   R30        2.05560   0.00000   0.00000   0.00000   0.00000   2.05560
   R31        2.04321   0.00000   0.00000   0.00000   0.00000   2.04321
   R32        2.05094   0.00000   0.00000   0.00000   0.00000   2.05094
   R33        2.47261   0.00000  -0.00001   0.00000  -0.00001   2.47260
   R34        1.81457   0.00000   0.00000   0.00000   0.00000   1.81457
   R35        2.77858   0.00000   0.00000   0.00000   0.00000   2.77858
   R36        2.87397   0.00000   0.00000   0.00000   0.00000   2.87397
   R37        2.05604   0.00000   0.00001   0.00000   0.00000   2.05605
   R38        1.90772   0.00000   0.00000   0.00000   0.00000   1.90772
   R39        1.91947   0.00000   0.00000   0.00000   0.00000   1.91947
   R40        2.28156   0.00000   0.00000   0.00000   0.00000   2.28156
   R41        1.79959   0.00000   0.00000   0.00000   0.00000   1.79959
   R42        1.80874   0.00000   0.00000   0.00000   0.00000   1.80874
   R43        3.69993   0.00000  -0.00010   0.00002  -0.00008   3.69984
   R44        1.80256   0.00000   0.00000   0.00000   0.00000   1.80255
   R45        1.80294   0.00000  -0.00001   0.00000  -0.00001   1.80293
   R46        1.81508   0.00000   0.00000   0.00000   0.00000   1.81508
    A1        1.95686   0.00000  -0.00003   0.00000  -0.00003   1.95683
    A2        1.93382   0.00000  -0.00001   0.00000  -0.00001   1.93381
    A3        1.89612   0.00000   0.00001   0.00000   0.00001   1.89613
    A4        1.88414   0.00000  -0.00001   0.00000  -0.00001   1.88413
    A5        1.87013   0.00000   0.00002   0.00000   0.00002   1.87016
    A6        1.92177   0.00000   0.00002   0.00000   0.00002   1.92179
    A7        1.97896   0.00000  -0.00001   0.00000  -0.00001   1.97894
    A8        1.91449   0.00000   0.00001   0.00000   0.00001   1.91450
    A9        1.85808   0.00000   0.00000   0.00000   0.00000   1.85808
   A10        1.91658   0.00000   0.00000   0.00000   0.00000   1.91658
   A11        1.89208   0.00000   0.00000   0.00000   0.00000   1.89208
   A12        1.90142   0.00000   0.00000   0.00000   0.00000   1.90141
   A13        1.96489   0.00000   0.00000   0.00000   0.00000   1.96489
   A14        1.90133   0.00000   0.00001   0.00000   0.00001   1.90134
   A15        1.94674   0.00000   0.00000   0.00000   0.00000   1.94674
   A16        1.87603   0.00000   0.00000   0.00000   0.00000   1.87603
   A17        1.88828   0.00000   0.00000   0.00000   0.00000   1.88828
   A18        1.88360   0.00000   0.00000   0.00000   0.00000   1.88360
   A19        1.97968   0.00000   0.00000   0.00000   0.00000   1.97968
   A20        1.93109   0.00000   0.00000   0.00000   0.00000   1.93109
   A21        1.91279   0.00000   0.00000   0.00000   0.00000   1.91279
   A22        1.88247   0.00000   0.00000   0.00000   0.00000   1.88247
   A23        1.86854   0.00000   0.00000   0.00000   0.00000   1.86854
   A24        1.88602   0.00000   0.00000   0.00000   0.00000   1.88602
   A25        2.15010   0.00000  -0.00001   0.00000  -0.00001   2.15009
   A26        1.98329   0.00000   0.00000   0.00000   0.00000   1.98330
   A27        2.14977   0.00000   0.00001   0.00000   0.00000   2.14978
   A28        2.54425   0.00000  -0.00012   0.00001  -0.00011   2.54415
   A29        1.91309   0.00000   0.00002   0.00000   0.00002   1.91311
   A30        1.91188   0.00000   0.00001   0.00000   0.00000   1.91188
   A31        2.02486   0.00000  -0.00005   0.00000  -0.00004   2.02482
   A32        1.85449   0.00000   0.00006   0.00000   0.00005   1.85454
   A33        1.87684   0.00000   0.00022   0.00000   0.00022   1.87706
   A34        1.87489   0.00000  -0.00025   0.00000  -0.00025   1.87464
   A35        1.51836   0.00000  -0.00057   0.00000  -0.00057   1.51779
   A36        1.63588   0.00000   0.00014   0.00000   0.00013   1.63602
   A37        1.53225   0.00000   0.00039   0.00001   0.00039   1.53264
   A38        1.59730   0.00000   0.00005  -0.00001   0.00004   1.59734
   A39        1.88965   0.00000   0.00000   0.00000   0.00000   1.88965
   A40        1.97254   0.00000   0.00000   0.00000   0.00000   1.97255
   A41        1.87265   0.00000   0.00000   0.00000   0.00000   1.87265
   A42        1.94020   0.00000   0.00000   0.00000   0.00000   1.94020
   A43        1.87882   0.00000   0.00000   0.00000   0.00000   1.87882
   A44        1.90652   0.00000   0.00000   0.00000   0.00000   1.90652
   A45        1.88770   0.00000   0.00000   0.00000   0.00000   1.88770
   A46        1.90100   0.00000   0.00000   0.00000   0.00000   1.90100
   A47        1.88645   0.00000  -0.00001   0.00000  -0.00001   1.88644
   A48        1.90255   0.00000   0.00000   0.00000   0.00000   1.90256
   A49        1.94375   0.00000  -0.00001   0.00001   0.00000   1.94375
   A50        1.94116   0.00000   0.00001  -0.00001   0.00000   1.94116
   A51        1.92324   0.00000   0.00000   0.00000   0.00000   1.92324
   A52        1.96685   0.00000   0.00000   0.00000   0.00000   1.96685
   A53        1.91437   0.00000  -0.00001   0.00000   0.00000   1.91436
   A54        1.89160   0.00000   0.00000   0.00000   0.00000   1.89160
   A55        1.87950   0.00000   0.00000   0.00000   0.00000   1.87950
   A56        1.88586   0.00000   0.00000   0.00000   0.00000   1.88586
   A57        1.91419   0.00000   0.00000   0.00000   0.00001   1.91420
   A58        2.00369   0.00000  -0.00001   0.00001   0.00000   2.00369
   A59        2.01288   0.00000   0.00000  -0.00001  -0.00001   2.01287
   A60        1.89128   0.00000  -0.00003   0.00000  -0.00003   1.89125
   A61        1.85989   0.00000   0.00000   0.00000   0.00000   1.85988
   A62        1.85793   0.00000   0.00002   0.00000   0.00002   1.85795
   A63        1.82405   0.00000   0.00002   0.00000   0.00002   1.82407
   A64        2.01297   0.00000   0.00000   0.00000   0.00000   2.01297
   A65        1.82023   0.00000  -0.00005   0.00000  -0.00006   1.82018
   A66        1.90643   0.00000   0.00005   0.00000   0.00005   1.90649
   A67        1.92387   0.00000  -0.00001   0.00000  -0.00001   1.92386
   A68        1.92633   0.00000   0.00001   0.00000   0.00001   1.92634
   A69        1.86611   0.00000  -0.00001   0.00000  -0.00001   1.86611
   A70        2.01469   0.00000   0.00001   0.00000   0.00000   2.01469
   A71        2.13290   0.00000   0.00000   0.00000   0.00000   2.13291
   A72        2.13525   0.00000  -0.00001   0.00000  -0.00001   2.13524
   A73        1.85867   0.00000   0.00001   0.00000   0.00000   1.85867
   A74        2.27345   0.00000   0.00009  -0.00001   0.00008   2.27354
   A75        1.76082   0.00000  -0.00001  -0.00003  -0.00004   1.76078
   A76        2.18238   0.00000   0.00050  -0.00004   0.00044   2.18282
   A77        2.20201   0.00000   0.00068   0.00001   0.00067   2.20267
   A78        1.87323   0.00001   0.00011   0.00003   0.00012   1.87336
   A79        2.52736   0.00000  -0.00007   0.00004  -0.00003   2.52733
   A80        1.92918   0.00000   0.00001   0.00000   0.00000   1.92919
   A81        2.78447   0.00000   0.00001   0.00001   0.00002   2.78449
   A82        3.23319   0.00000   0.00018  -0.00001   0.00017   3.23336
   A83        3.12955   0.00000   0.00043   0.00000   0.00043   3.12998
   A84        3.16076   0.00000  -0.00007   0.00002  -0.00005   3.16071
   A85        3.17145   0.00000  -0.00009  -0.00001  -0.00010   3.17135
    D1        0.79895   0.00000  -0.00001   0.00003   0.00003   0.79898
    D2        2.94850   0.00000   0.00000   0.00003   0.00003   2.94852
    D3       -1.27995   0.00000   0.00000   0.00003   0.00003  -1.27992
    D4        2.90531   0.00000  -0.00005   0.00003  -0.00002   2.90529
    D5       -1.22833   0.00000  -0.00005   0.00003  -0.00002  -1.22835
    D6        0.82641   0.00000  -0.00005   0.00003  -0.00001   0.82640
    D7       -1.26458   0.00000  -0.00003   0.00003   0.00001  -1.26457
    D8        0.88496   0.00000  -0.00002   0.00003   0.00001   0.88497
    D9        2.93970   0.00000  -0.00002   0.00003   0.00001   2.93972
   D10        1.66659   0.00000  -0.00025   0.00000  -0.00025   1.66635
   D11       -1.48069   0.00000  -0.00019   0.00000  -0.00019  -1.48088
   D12       -0.46828   0.00000  -0.00020   0.00000  -0.00020  -0.46848
   D13        2.66762   0.00000  -0.00015   0.00000  -0.00015   2.66748
   D14       -2.53771   0.00000  -0.00023   0.00000  -0.00023  -2.53795
   D15        0.59819   0.00000  -0.00018   0.00000  -0.00018   0.59801
   D16        0.42895   0.00000   0.00032   0.00002   0.00034   0.42929
   D17        2.45733   0.00000   0.00040   0.00001   0.00041   2.45774
   D18       -1.70023   0.00000   0.00005   0.00001   0.00006  -1.70017
   D19        2.57792   0.00000   0.00026   0.00001   0.00028   2.57820
   D20       -1.67688   0.00000   0.00035   0.00001   0.00036  -1.67653
   D21        0.44874   0.00000  -0.00001   0.00001   0.00000   0.44874
   D22       -1.66912   0.00000   0.00030   0.00002   0.00031  -1.66880
   D23        0.35926   0.00000   0.00038   0.00001   0.00039   0.35965
   D24        2.48489   0.00000   0.00002   0.00001   0.00004   2.48492
   D25       -1.12407   0.00000   0.00001   0.00000   0.00001  -1.12407
   D26        3.07991   0.00000   0.00001   0.00000   0.00001   3.07992
   D27        1.00252   0.00000   0.00001   0.00000   0.00001   1.00253
   D28        3.01072   0.00000   0.00001   0.00000   0.00001   3.01072
   D29        0.93152   0.00000   0.00001   0.00000   0.00001   0.93152
   D30       -1.14587   0.00000   0.00000   0.00000   0.00000  -1.14587
   D31        0.93520   0.00000   0.00000   0.00000   0.00000   0.93521
   D32       -1.14400   0.00000   0.00000   0.00000   0.00000  -1.14399
   D33        3.06180   0.00000   0.00000   0.00000   0.00000   3.06180
   D34        0.97813   0.00000   0.00000   0.00003   0.00002   0.97815
   D35       -1.13996   0.00000  -0.00001   0.00003   0.00002  -1.13994
   D36        3.06518   0.00000  -0.00001   0.00003   0.00002   3.06520
   D37       -3.11917   0.00000  -0.00001   0.00003   0.00001  -3.11915
   D38        1.04593   0.00000  -0.00001   0.00002   0.00001   1.04594
   D39       -1.03212   0.00000  -0.00001   0.00002   0.00001  -1.03211
   D40       -1.04941   0.00000  -0.00001   0.00003   0.00002  -1.04939
   D41        3.11570   0.00000  -0.00001   0.00002   0.00002   3.11571
   D42        1.03765   0.00000  -0.00001   0.00002   0.00002   1.03766
   D43        3.07811   0.00000  -0.00019   0.00003  -0.00016   3.07795
   D44       -0.05726   0.00000  -0.00025   0.00003  -0.00022  -0.05748
   D45        3.10738   0.00000  -0.00004   0.00000  -0.00004   3.10734
   D46       -0.03990   0.00000   0.00001   0.00000   0.00001  -0.03988
   D47       -3.04815   0.00000   0.00053  -0.00001   0.00052  -3.04763
   D48       -1.65081   0.00000   0.00015   0.00000   0.00015  -1.65065
   D49        1.52043   0.00000   0.00007  -0.00001   0.00006   1.52049
   D50        2.48410   0.00000  -0.00002   0.00000  -0.00002   2.48408
   D51       -0.62785   0.00000  -0.00010  -0.00001  -0.00011  -0.62795
   D52        0.49434   0.00000  -0.00007   0.00000  -0.00007   0.49427
   D53       -2.61761   0.00000  -0.00015  -0.00001  -0.00016  -2.61776
   D54       -2.57855   0.00000   0.00013   0.00001   0.00014  -2.57841
   D55        1.56977   0.00000   0.00016   0.00001   0.00017   1.56994
   D56       -0.43075   0.00000   0.00013   0.00001   0.00014  -0.43061
   D57        1.52766   0.00000  -0.00011   0.00001  -0.00010   1.52757
   D58       -0.60721   0.00000  -0.00008   0.00001  -0.00007  -0.60727
   D59       -2.60773   0.00000  -0.00011   0.00002  -0.00010  -2.60782
   D60       -0.46470   0.00000  -0.00012   0.00001  -0.00011  -0.46481
   D61       -2.59957   0.00000  -0.00009   0.00001  -0.00008  -2.59965
   D62        1.68310   0.00000  -0.00012   0.00002  -0.00011   1.68299
   D63       -0.97035   0.00000  -0.00010   0.00001  -0.00008  -0.97043
   D64       -3.08262   0.00000  -0.00005   0.00001  -0.00004  -3.08266
   D65        1.21066   0.00000  -0.00004   0.00001  -0.00002   1.21063
   D66        2.14138   0.00000   0.00000   0.00002   0.00001   2.14140
   D67        0.02911   0.00000   0.00004   0.00002   0.00006   0.02917
   D68       -1.96080   0.00000   0.00006   0.00002   0.00008  -1.96072
   D69        1.57222   0.00000   0.00354  -0.00001   0.00353   1.57575
   D70       -1.29736   0.00000  -0.00302   0.00000  -0.00302  -1.30037
   D71       -1.54749   0.00000   0.00347   0.00000   0.00348  -1.54401
   D72        1.86612   0.00000  -0.00308   0.00002  -0.00307   1.86305
   D73       -0.95024   0.00000   0.00001   0.00000   0.00001  -0.95024
   D74       -3.01473   0.00000   0.00000   0.00000   0.00000  -3.01473
   D75        1.12023   0.00000  -0.00001   0.00000   0.00000   1.12023
   D76       -3.07932   0.00000   0.00000   0.00000   0.00000  -3.07932
   D77        1.13938   0.00000   0.00000   0.00000   0.00000   1.13938
   D78       -1.00885   0.00000  -0.00001   0.00000   0.00000  -1.00886
   D79        1.13306   0.00000   0.00000   0.00000   0.00000   1.13306
   D80       -0.93143   0.00000   0.00000   0.00000   0.00000  -0.93143
   D81       -3.07966   0.00000  -0.00001   0.00000   0.00000  -3.07966
   D82       -3.08971   0.00000  -0.00004   0.00003  -0.00001  -3.08972
   D83        1.07821   0.00000  -0.00004   0.00003  -0.00001   1.07820
   D84       -1.02349   0.00000  -0.00004   0.00003  -0.00001  -1.02351
   D85       -1.03359   0.00000  -0.00003   0.00003  -0.00001  -1.03359
   D86        3.13433   0.00000  -0.00004   0.00003  -0.00001   3.13432
   D87        1.03263   0.00000  -0.00004   0.00003  -0.00001   1.03262
   D88        1.11619   0.00000  -0.00004   0.00003  -0.00001   1.11619
   D89       -0.99908   0.00000  -0.00004   0.00003  -0.00001  -0.99908
   D90       -3.10078   0.00000  -0.00004   0.00003  -0.00001  -3.10079
   D91        1.43046   0.00000  -0.00003   0.00004   0.00001   1.43047
   D92       -0.74221   0.00000  -0.00002   0.00004   0.00002  -0.74220
   D93       -2.77886   0.00000  -0.00003   0.00004   0.00002  -2.77885
   D94       -0.64076   0.00000  -0.00002   0.00004   0.00002  -0.64075
   D95       -2.81344   0.00000  -0.00002   0.00004   0.00002  -2.81341
   D96        1.43310   0.00000  -0.00002   0.00004   0.00002   1.43312
   D97       -2.76675   0.00000  -0.00003   0.00004   0.00001  -2.76674
   D98        1.34376   0.00000  -0.00002   0.00004   0.00002   1.34378
   D99       -0.69289   0.00000  -0.00002   0.00004   0.00002  -0.69287
   D100      -3.10421   0.00000   0.00002  -0.00001   0.00002  -3.10420
   D101       0.00990   0.00000   0.00001  -0.00001   0.00001   0.00991
   D102      -2.82593   0.00000   0.00015  -0.00001   0.00013  -2.82580
   D103      -0.77088   0.00000   0.00007  -0.00001   0.00006  -0.77082
   D104       1.28660   0.00000   0.00007  -0.00002   0.00005   1.28665
   D105      -0.57468   0.00000   0.00014  -0.00002   0.00012  -0.57456
   D106       1.48037   0.00000   0.00007  -0.00002   0.00005   1.48042
   D107      -2.74533   0.00000   0.00006  -0.00002   0.00004  -2.74529
   D108       1.36480   0.00000   0.00017  -0.00001   0.00016   1.36496
   D109      -2.86333   0.00000   0.00010  -0.00002   0.00008  -2.86325
   D110      -0.80585   0.00000   0.00009  -0.00002   0.00008  -0.80577
   D111      -0.49582   0.00000  -0.00016   0.00001  -0.00015  -0.49597
   D112       2.67329   0.00000  -0.00015   0.00001  -0.00014   2.67315
   D113      -2.74173   0.00000  -0.00016   0.00001  -0.00015  -2.74188
   D114       0.42738   0.00000  -0.00014   0.00000  -0.00014   0.42724
   D115       1.57851   0.00000  -0.00019   0.00001  -0.00018   1.57833
   D116      -1.53556   0.00000  -0.00018   0.00001  -0.00017  -1.53574
   D117       0.34774   0.00000   0.00002  -0.00010  -0.00007   0.34767
   D118       2.57832   0.00000   0.00007  -0.00009  -0.00002   2.57830
   D119      -1.61220   0.00000   0.00006  -0.00009  -0.00003  -1.61223
   D120       2.59342   0.00000   0.00008  -0.00007   0.00001   2.59343
   D121       0.18465   0.00000  -0.00003  -0.00004  -0.00007   0.18458
   D122      -2.48180   0.00000  -0.00014   0.00015   0.00001  -2.48179
   D123      -0.33850   0.00000  -0.00008   0.00011   0.00004  -0.33846
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.002199     0.001800     NO 
 RMS     Displacement     0.000291     0.001200     YES
 Predicted change in Energy=-6.571379D-09
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jun 12 12:40:09 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.029853    0.160113   -0.790048
      2          6           0        3.909147    0.520992    0.431788
      3          6           0        4.932728   -0.553970    0.779259
      4          1           0        4.470397   -1.483269    1.092838
      5          1           0        5.547536   -0.202262    1.600830
      6          1           0        5.587550   -0.767523   -0.060680
      7          6           0        4.618767    1.849420    0.180615
      8          1           0        3.939980    2.664303   -0.050962
      9          1           0        5.322914    1.758109   -0.642276
     10          1           0        5.173020    2.139064    1.066935
     11          6           0        2.514613   -1.258892   -0.721031
     12          8           0        1.425660   -1.547103   -0.281330
     13          7           0        1.864110    1.064065   -0.883076
     14          1           0        2.073398    1.934577   -0.420825
     15          1           0        1.690565    1.292429   -1.850054
     16         29           0        0.121732    0.357592   -0.101824
     17          1           0       -4.289325    0.576184    1.278108
     18          1           0       -3.409688   -1.599219    2.054776
     19          1           0       -3.950258   -2.368795    0.567239
     20          6           0       -4.144293   -1.552269    1.258855
     21          6           0       -4.155513   -0.207643    0.535197
     22          1           0       -5.247869   -0.984999   -1.158040
     23          6           0       -5.333861   -0.175405   -0.436640
     24          1           0       -5.402512    0.757916   -0.978153
     25          8           0       -3.607911    2.236861   -0.766775
     26          6           0       -2.819863    0.048613   -0.196928
     27          1           0       -5.117004   -1.725036    1.707123
     28          7           0       -1.625759   -0.437216    0.510208
     29          6           0       -2.546592    1.499137   -0.563327
     30          8           0       -1.427159    1.934081   -0.687392
     31          1           0       -3.341388    3.122765   -1.024026
     32          1           0       -6.261487   -0.316831    0.108709
     33          8           0       -0.786169   -3.241324    0.356787
     34          8           0       -0.383517   -0.329559   -2.157302
     35         17           0        0.601793    1.136932    2.074613
     36          1           0       -0.168100   -1.186267   -2.517185
     37          1           0       -1.067292   -4.010204   -0.129704
     38          1           0        0.097623   -3.035338    0.052474
     39          1           0       -0.658861    0.223220   -2.884537
     40          1           0        3.233060    0.636093    1.274340
     41          1           0        3.634508    0.237631   -1.687380
     42          8           0        3.353912   -2.143804   -1.187297
     43          1           0        2.995378   -3.030008   -1.094255
     44          1           0       -2.846509   -0.473269   -1.151236
     45          1           0       -1.678708   -0.198265    1.489614
     46          1           0       -1.570081   -1.449960    0.455594
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547991   0.000000
     3  C    2.567795   1.524466   0.000000
     4  H    2.884637   2.183816   1.084287   0.000000
     5  H    3.490895   2.138709   1.084744   1.749076   0.000000
     6  H    2.816790   2.172518   1.086230   1.758104   1.755488
     7  C    2.514079   1.526882   2.496644   3.458465   2.662521
     8  H    2.765059   2.197221   3.468731   4.334971   3.678294
     9  H    2.798850   2.163981   2.742028   3.774115   2.987480
    10  H    3.458005   2.149173   2.718995   3.689939   2.430455
    11  C    1.511228   2.538051   2.931733   2.676855   3.963096
    12  O    2.397251   3.309571   3.796141   3.341083   4.726626
    13  N    1.478087   2.491179   3.846792   4.145586   4.619633
    14  H    2.049355   2.468835   3.976033   4.440547   4.552232
    15  H    2.049255   3.274756   4.564438   4.908420   5.386923
    16  Cu   2.994965   3.828310   4.975232   4.871024   5.714178
    17  H    7.617135   8.242224   9.304427   9.000467   9.872891
    18  H    7.256442   7.790682   8.503846   7.939428   9.076862
    19  H    7.547155   8.374931   9.068957   8.483386   9.796442
    20  C    7.654973   8.357054   9.144338   8.616566   9.791375
    21  C    7.315805   8.098169   9.098111   8.737535   9.761392
    22  H    8.364650   9.415227  10.372245   9.987964  11.169818
    23  C    8.377898   9.309797  10.345267  10.008660  11.070538
    24  H    8.455621   9.420778  10.565355  10.333743  11.290556
    25  O    6.955094   7.803007   9.117098   9.086066   9.766120
    26  C    5.880765   6.774807   7.837009   7.560295   8.562024
    27  H    8.727022   9.388425  10.160188   9.610102  10.773234
    28  N    4.870542   5.617784   6.565041   6.212632   7.259534
    29  C    5.739436   6.604816   7.871341   7.802293   8.549459
    30  O    4.798172   5.632544   6.984957   7.044762   7.645018
    31  H    7.030275   7.839571   9.232075   9.312392   9.846759
    32  H    9.346883  10.210197  11.216787  10.839853  11.903470
    33  O    5.238990   6.017195   6.332940   5.591423   7.134379
    34  O    3.709482   5.084662   6.077516   5.954405   7.022618
    35  Cl   3.880198   3.743908   4.826395   4.774457   5.145706
    36  H    3.875905   5.313672   6.106126   5.885246   7.113003
    37  H    5.883382   6.753662   6.983695   6.208543   7.826310
    38  H    4.417999   5.226766   5.483032   4.755253   6.334452
    39  H    4.242343   5.652732   6.730029   6.711252   7.669350
    40  H    2.128273   1.086386   2.133126   2.460822   2.483191
    41  H    1.084814   2.155596   2.897639   3.374880   3.829557
    42  O    2.360266   3.167154   2.981203   2.623330   4.044160
    43  H    3.204778   3.971572   3.659800   3.058015   4.666170
    44  H    5.921423   7.009523   8.015600   7.719656   8.837834
    45  H    5.243647   5.732403   6.658994   6.294454   7.227101
    46  H    5.030243   5.822985   6.572220   6.074090   7.316338
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.800920   0.000000
     8  H    3.806838   1.085548   0.000000
     9  H    2.605207   1.086882   1.755946   0.000000
    10  H    3.145091   1.084736   1.745267   1.757555   0.000000
    11  C    3.181266   3.860315   4.227544   4.122506   4.670123
    12  O    4.240019   4.684623   4.910277   5.122822   5.426633
    13  N    4.230255   3.055545   2.749984   3.535959   3.988364
    14  H    4.447507   2.616847   2.037996   3.261831   3.444257
    15  H    4.757285   3.606692   3.190399   3.856105   4.620943
    16  Cu   5.580569   4.746436   4.461225   5.413487   5.482258
    17  H   10.057365   9.065304   8.593494   9.873195   9.592870
    18  H    9.279934   8.936537   8.753821   9.736739   9.413473
    19  H    9.691653   9.558818   9.379238  10.221839  10.188459
    20  C    9.852197   9.461782   9.211437  10.207885  10.023726
    21  C    9.777312   9.019159   8.609801   9.751472   9.633862
    22  H   10.893017  10.352606   9.947844  10.933075  11.104288
    23  C   10.943910  10.175251   9.706535  10.832711  10.863335
    24  H   11.133292  10.146929   9.579988  10.777197  10.859643
    25  O    9.699557   8.290109   7.593798   8.944515   8.970887
    26  C    8.448032   7.662811   7.249733   8.332199   8.357842
    27  H   10.891714  10.482948  10.216953  11.253616  11.010254
    28  N    7.243400   6.658186   6.396232   7.377786   7.291814
    29  C    8.459000   7.212387   6.610276   7.874162   7.915786
    30  O    7.543049   6.108505   5.453848   6.752518   6.832426
    31  H    9.787151   8.150868   7.360392   8.779417   8.822411
    32  H   11.858816  11.094041  10.629327  11.792697  11.734461
    33  O    6.849691   7.426981   7.574905   7.956969   8.060075
    34  O    6.343602   5.936047   5.665025   6.262350   6.882217
    35  Cl   5.748409   4.497883   4.241984   5.482366   4.787045
    36  H    6.271943   6.277548   6.146989   6.506602   7.240946
    37  H    7.403152   8.170848   8.344340   8.623856   8.842337
    38  H    5.940968   6.657178   6.874614   7.124850   7.318690
    39  H    6.926283   6.316094   5.927679   6.570027   7.300372
    40  H    3.048941   2.142097   2.523846   3.049562   2.462800
    41  H    2.733287   2.656320   2.942774   2.500962   3.683574
    42  O    2.855268   4.406459   4.975202   4.404424   5.170462
    43  H    3.592558   5.298066   5.865655   5.343012   6.011004
    44  H    8.509363   7.930893   7.557209   8.483960   8.721090
    45  H    7.451575   6.750161   6.491327   7.575953   7.251754
    46  H    7.208603   7.018787   6.895255   7.681824   7.663174
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209223   0.000000
    13  N    2.417756   2.715241   0.000000
    14  H    3.237752   3.544167   1.007605   0.000000
    15  H    2.909122   3.254844   1.008620   1.612951   0.000000
    16  Cu   2.953357   2.315235   2.036011   2.529357   2.528135
    17  H    7.325137   6.292953   6.540146   6.724273   6.786567
    18  H    6.551204   5.370354   6.598258   6.977145   7.044282
    19  H    6.684765   5.504157   6.906144   7.468582   7.146100
    20  C    6.953204   5.778977   6.894489   7.323872   7.197443
    21  C    6.868320   5.797444   6.313842   6.656006   6.489704
    22  H    7.779597   6.754300   7.406384   7.916335   7.335354
    23  C    7.928011   6.899043   7.317539   7.701932   7.314016
    24  H    8.174014   7.240346   7.273690   7.588437   7.166426
    25  O    7.050368   6.315923   5.597499   5.699854   5.489927
    26  C    5.517326   4.536287   4.841647   5.248904   4.962244
    27  H    8.022144   6.840472   7.951363   8.344028   8.252369
    28  N    4.397019   3.342086   4.046513   4.491769   4.422727
    29  C    5.766055   5.013770   4.443627   4.642653   4.433046
    30  O    5.072847   4.519082   3.409937   3.510692   3.388761
    31  H    7.320073   6.714463   5.599582   5.576338   5.417841
    32  H    8.865432   7.794737   8.301556   8.649830   8.346352
    33  O    3.998361   2.858280   5.205537   5.964206   5.617764
    34  O    3.365367   2.876596   2.935587   3.765381   2.650861
    35  Cl   4.149033   3.665143   3.216626   3.004842   4.075858
    36  H    3.229302   2.769353   3.444443   4.377066   3.169169
    37  H    4.555154   3.507801   5.908375   6.729718   6.219590
    38  H    3.097727   2.022363   4.560793   5.369149   4.988652
    39  H    4.116838   3.775706   3.328401   4.057568   2.780857
    40  H    2.844053   3.233133   2.590681   2.429910   3.545689
    41  H    2.104181   3.168795   2.112867   2.630751   2.217652
    42  O    1.305717   2.212462   3.549999   4.342856   3.874748
    43  H    1.872774   2.307351   4.252741   5.094180   4.577907
    44  H    5.435431   4.490132   4.962382   5.526003   4.918442
    45  H    4.857553   3.820040   4.446875   4.719861   4.972680
    46  H    4.255077   3.086577   4.461617   5.049569   4.844432
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.627031   0.000000
    18  H    4.577222   2.471711   0.000000
    19  H    4.945900   3.048476   1.759894   0.000000
    20  C    4.868057   2.133475   1.084131   1.087519   0.000000
    21  C    4.361205   1.088213   2.191315   2.171114   1.527031
    22  H    5.634781   3.048101   3.752115   2.564230   2.716810
    23  C    5.491783   2.143899   3.454974   2.780844   2.487072
    24  H    5.607627   2.522484   4.327366   3.778042   3.453154
    25  O    4.228954   2.720977   4.766126   4.807168   4.329940
    26  C    2.959306   2.147878   2.851914   2.775897   2.536974
    27  H    5.920640   2.482886   1.746889   1.753584   1.084877
    28  N    2.014950   2.951481   2.630275   3.022837   2.854265
    29  C    2.938718   2.698119   4.147193   4.267242   3.896674
    30  O    2.286322   3.728146   4.892251   5.143430   4.829630
    31  H    4.526570   3.561387   5.637448   5.749789   5.264232
    32  H    6.422200   2.460568   3.682995   3.124514   2.707702
    33  O    3.739893   5.262538   3.530230   3.288929   3.865699
    34  O    2.225408   5.279939   5.339602   4.929832   5.225761
    35  Cl   2.361082   4.987173   4.855811   5.939989   5.515668
    36  H    2.881227   5.873243   5.619720   5.021630   5.495684
    37  H    4.526830   5.779134   4.008942   3.389903   4.175820
    38  H    3.396522   5.812967   4.286360   4.134562   4.652816
    39  H    2.893246   5.534661   5.940130   5.428314   5.698095
    40  H    3.413467   7.522625   7.052078   7.818529   7.695096
    41  H    3.855901   8.467341   8.185258   8.330993   8.508454
    42  O    4.228738   8.479130   7.520233   7.515312   7.909277
    43  H    4.551769   8.467564   7.279315   7.172143   7.661315
    44  H    3.256079   3.014097   3.444336   2.786474   2.942282
    45  H    2.466421   2.731269   2.297472   3.274434   2.822355
    46  H    2.537753   3.489424   2.442092   2.553814   2.698566
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159763   0.000000
    23  C    1.527747   1.087776   0.000000
    24  H    2.185758   1.758984   1.081220   0.000000
    25  O    2.823225   3.636335   2.984446   2.335070   0.000000
    26  C    1.544550   2.808434   2.535316   2.789892   2.394614
    27  H    2.144844   2.962084   2.654073   3.668415   4.908580
    28  N    2.540273   4.025270   3.836025   4.231716   3.565151
    29  C    2.590073   3.717729   3.254075   2.979559   1.308444
    30  O    3.677719   4.831186   4.446923   4.155880   2.203102
    31  H    3.766377   4.530602   3.897806   3.137331   0.960228
    32  H    2.151497   1.754572   1.085310   1.753336   3.785403
    33  O    4.537348   5.224220   5.541740   6.251928   6.263795
    34  O    4.635986   5.008996   5.243124   5.269090   4.349344
    35  Cl   5.177803   7.012217   6.577279   6.746459   5.196628
    36  H    5.116073   5.262304   5.660000   5.792024   5.158880
    37  H    4.943548   5.261803   5.744868   6.499920   6.773952
    38  H    5.130111   5.851796   6.157878   6.760358   6.496016
    39  H    4.909867   5.049710   5.292138   5.140275   4.151694
    40  H    7.473235   8.970539   8.773717   8.925339   7.316249
    41  H    8.113109   8.981740   9.064579   9.079727   7.569483
    42  O    7.944003   8.679535   8.939546   9.227063   8.236143
    43  H    7.858505   8.493366   8.829351   9.213382   8.452845
    44  H    2.151303   2.455289   2.605051   2.842345   2.841187
    45  H    2.654349   4.513085   4.131722   4.568466   3.839656
    46  H    2.869520   4.043035   4.072666   4.649502   4.386295
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471036   0.000000
    28  N    1.470359   3.908948   0.000000
    29  C    1.520837   4.707149   2.397890   0.000000
    30  O    2.394821   5.721695   2.663970   1.207352   0.000000
    31  H    3.225909   5.840647   4.239189   1.865506   2.278281
    32  H    3.474441   2.418225   4.654640   4.189250   5.391763
    33  O    3.907198   4.783164   2.931121   5.139812   5.318458
    34  O    3.149899   6.267937   2.944548   3.250197   2.893768
    35  Cl   4.248773   6.405509   3.144407   4.123378   3.518631
    36  H    3.733681   6.528912   3.442521   4.084873   3.830136
    37  H    4.421540   4.999609   3.672548   5.720943   5.981224
    38  H    4.252608   5.625574   3.151158   5.285125   5.250474
    39  H    3.453065   6.689849   3.591011   3.252616   2.888732
    40  H    6.256808   8.688257   5.034284   6.125867   5.220231
    41  H    6.626921   9.589769   5.740663   6.407877   5.431242
    42  O    6.625936   8.961554   5.530921   6.962493   6.303784
    43  H    6.640794   8.681095   5.536405   7.176941   6.660822
    44  H    1.088014   3.859052   2.062020   2.079897   2.832850
    45  H    2.051246   3.768318   1.009524   2.801600   3.057700
    46  H    2.057537   3.771293   1.015742   3.269395   3.574713
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.651977   0.000000
    33  O    6.995528   6.212351   0.000000
    34  O    4.685281   6.299643   3.867964   0.000000
    35  Cl   5.393864   7.285796   4.903722   4.585907   0.000000
    36  H    5.555811   6.691831   3.586779   0.953870   5.203326
    37  H    7.539931   6.377892   0.952302   4.257446   5.842762
    38  H    7.134975   6.916048   0.957144   3.526449   4.663804
    39  H    4.366327   6.374997   4.746099   0.954070   5.197816
    40  H    7.395228   9.613178   5.659547   5.078216   2.795505
    41  H    7.578071  10.072938   5.985326   4.084980   4.915150
    42  O    8.520003   9.872860   4.552913   4.266236   5.383071
    43  H    8.832675   9.721009   4.055895   4.454147   5.756246
    44  H    3.632154   3.643351   3.765802   2.664423   4.988951
    45  H    4.484655   4.787779   3.367511   3.872306   2.706595
    46  H    5.122169   4.838760   1.957873   3.080659   3.745700
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.805684   0.000000
    38  H    3.176919   1.529895   0.000000
    39  H    1.537026   5.067326   4.451572   0.000000
    40  H    5.409671   6.484785   4.980294   5.710847   0.000000
    41  H    4.144380   6.525134   5.123375   4.457176   3.015247
    42  O    3.884591   4.914163   3.596566   4.958405   3.715117
    43  H    3.928320   4.289106   3.116409   5.209805   4.371159
    44  H    3.089994   4.088894   4.084241   2.876671   6.638921
    45  H    4.394602   4.186514   3.642761   4.511201   4.986778
    46  H    3.297348   2.673990   2.336058   3.845300   5.300201
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.449500   0.000000
    43  H    3.381974   0.960500   0.000000
    44  H    6.541897   6.421621   6.377132   0.000000
    45  H    6.205929   6.023142   6.045017   2.900599   0.000000
    46  H    5.876057   5.237005   5.073658   2.272685   1.627187
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.09D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.015876   -0.137775   -0.746539
      2          6           0       -3.888422   -0.557863    0.461130
      3          6           0       -4.921223    0.491754    0.855620
      4          1           0       -4.466894    1.411519    1.206757
      5          1           0       -5.530459    0.100108    1.663156
      6          1           0       -5.580296    0.733957    0.026852
      7          6           0       -4.586073   -1.881371    0.156207
      8          1           0       -3.900206   -2.679304   -0.110820
      9          1           0       -5.293261   -1.762484   -0.660532
     10          1           0       -5.135170   -2.213137    1.030893
     11          6           0       -2.513945    1.281980   -0.619376
     12          8           0       -1.426600    1.561985   -0.170489
     13          7           0       -1.841859   -1.025818   -0.879978
     14          1           0       -2.041633   -1.916870   -0.454085
     15          1           0       -1.668750   -1.211862   -1.856060
     16         29           0       -0.104174   -0.335951   -0.073829
     17          1           0        4.312447   -0.569730    1.285664
     18          1           0        3.414289    1.562745    2.154697
     19          1           0        3.943535    2.399015    0.699438
     20          6           0        4.147167    1.556176    1.355832
     21          6           0        4.169207    0.243164    0.576513
     22          1           0        5.249586    1.101105   -1.085201
     23          6           0        5.345195    0.262910   -0.398511
     24          1           0        5.421248   -0.646244   -0.978763
     25          8           0        3.641340   -2.149888   -0.825362
     26          6           0        2.834089    0.004948   -0.162640
     27          1           0        5.119394    1.719370    1.808714
     28          7           0        1.637330    0.449295    0.566934
     29          6           0        2.573616   -1.431537   -0.588795
     30          8           0        1.458033   -1.871634   -0.728396
     31          1           0        3.382548   -3.026774   -1.118853
     32          1           0        6.272897    0.390298    0.150158
     33          8           0        0.770753    3.249180    0.532915
     34          8           0        0.389010    0.441386   -2.099899
     35         17           0       -0.570972   -1.210210    2.069179
     36          1           0        0.164505    1.310289   -2.423121
     37          1           0        1.043258    4.040397    0.078386
     38          1           0       -0.111858    3.047631    0.222268
     39          1           0        0.667635   -0.077825   -2.850257
     40          1           0       -3.209014   -0.701610    1.296580
     41          1           0       -3.622175   -0.183493   -1.644945
     42          8           0       -3.362855    2.177525   -1.046283
     43          1           0       -3.012500    3.062461   -0.917055
     44          1           0        2.853219    0.566519   -1.094330
     45          1           0        1.695173    0.170108    1.535359
     46          1           0        1.571896    1.462856    0.554878
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4675319      0.1589153      0.1442719
 Leave Link  202 at Sat Jun 12 12:40:09 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   692 symmetry adapted cartesian basis functions of A   symmetry.
 There are   666 symmetry adapted basis functions of A   symmetry.
   666 basis functions,  1029 primitive gaussians,   692 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2616.5607391138 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   46 NActive=   46 NUniq=   46 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   46.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      46
 GePol: Total number of spheres                      =      46
 GePol: Number of exposed spheres                    =      46 (100.00%)
 GePol: Number of points                             =    3092
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.72D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     215
 GePol: Fraction of low-weight points (<1% of avg)   =       6.95%
 GePol: Cavity surface area                          =    409.308 Ang**2
 GePol: Cavity volume                                =    452.667 Ang**3
 Leave Link  301 at Sat Jun 12 12:40:10 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   666 RedAO= T EigKep=  2.43D-06  NBF=   666
 NBsUse=   666 1.00D-06 EigRej= -1.00D+00 NBFU=   666
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   669   673   673   674   674 MxSgAt=    46 MxSgA2=    46.
 Leave Link  302 at Sat Jun 12 12:40:11 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jun 12 12:40:11 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-29577.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000003   -0.000007    0.000007 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Leave Link  401 at Sat Jun 12 12:40:13 2021, MaxMem=  4294967296 cpu:        27.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1471397 IEndB=     1471397 NGot=  4294967296 MDV=  4293992096
 LenX=  4293992096 LenY=  4293512540
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28681392.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   3085.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.10D-15 for   2564    614.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   3085.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.03D-11 for   2749   2746.
 E= -3057.96265661122    
 DIIS: error= 5.08D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3057.96265661122     IErMin= 1 ErrMin= 5.08D-05
 ErrMax= 5.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-06 BMatP= 6.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 RMSDP=2.41D-05 MaxDP=1.77D-03              OVMax= 2.97D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.39D-05    CP:  1.00D+00
 E= -3057.96265822929     Delta-E=       -0.000001618072 Rises=F Damp=F
 DIIS: error= 5.45D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.96265822929     IErMin= 2 ErrMin= 5.45D-06
 ErrMax= 5.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 6.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff:     -0.118D+00 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.95D-06 MaxDP=1.29D-03 DE=-1.62D-06 OVMax= 7.27D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.36D-06    CP:  1.00D+00  1.09D+00
 E= -3057.96265827813     Delta-E=       -0.000000048837 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3057.96265827813     IErMin= 3 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-01 0.210D+00 0.819D+00
 Coeff:     -0.285D-01 0.210D+00 0.819D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.37D-07 MaxDP=2.10D-04 DE=-4.88D-08 OVMax= 1.68D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  1.00D+00  1.09D+00  1.03D+00
 E= -3057.96265828011     Delta-E=       -0.000000001980 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3057.96265828011     IErMin= 4 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-02-0.101D+00 0.455D+00 0.639D+00
 Coeff:      0.688D-02-0.101D+00 0.455D+00 0.639D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=3.00D-05 DE=-1.98D-09 OVMax= 7.71D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  1.00D+00  1.09D+00  1.07D+00  9.07D-01
 E= -3057.96265828157     Delta-E=       -0.000000001459 Rises=F Damp=F
 DIIS: error= 5.20D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3057.96265828157     IErMin= 5 ErrMin= 5.20D-07
 ErrMax= 5.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 7.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.545D-02-0.660D-01 0.164D+00 0.310D+00 0.587D+00
 Coeff:      0.545D-02-0.660D-01 0.164D+00 0.310D+00 0.587D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.22D-08 MaxDP=1.70D-05 DE=-1.46D-09 OVMax= 6.12D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.83D-08    CP:  1.00D+00  1.09D+00  1.08D+00  8.89D-01  1.11D+00
 E= -3057.96265828181     Delta-E=       -0.000000000243 Rises=F Damp=F
 DIIS: error= 4.09D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3057.96265828181     IErMin= 6 ErrMin= 4.09D-07
 ErrMax= 4.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 6.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-02-0.103D-01-0.130D-01 0.127D-01 0.243D+00 0.767D+00
 Coeff:      0.106D-02-0.103D-01-0.130D-01 0.127D-01 0.243D+00 0.767D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.37D-08 MaxDP=7.14D-06 DE=-2.43D-10 OVMax= 5.19D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.74D-08    CP:  1.00D+00  1.09D+00  1.08D+00  9.20D-01  1.23D+00
                    CP:  1.14D+00
 E= -3057.96265828203     Delta-E=       -0.000000000215 Rises=F Damp=F
 DIIS: error= 3.85D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3057.96265828203     IErMin= 7 ErrMin= 3.85D-07
 ErrMax= 3.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-02 0.170D-01-0.609D-01-0.969D-01-0.675D-01 0.363D+00
 Coeff-Com:  0.847D+00
 Coeff:     -0.129D-02 0.170D-01-0.609D-01-0.969D-01-0.675D-01 0.363D+00
 Coeff:      0.847D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.02D-08 MaxDP=3.98D-06 DE=-2.15D-10 OVMax= 6.82D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  1.00D+00  1.09D+00  1.08D+00  9.33D-01  1.31D+00
                    CP:  1.18D+00  1.55D+00
 E= -3057.96265828206     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 3.52D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3057.96265828206     IErMin= 8 ErrMin= 3.52D-07
 ErrMax= 3.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-11 BMatP= 1.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-02 0.151D-01-0.135D-02-0.322D-01-0.237D+00-0.650D+00
 Coeff-Com:  0.113D+00 0.179D+01
 Coeff:     -0.141D-02 0.151D-01-0.135D-02-0.322D-01-0.237D+00-0.650D+00
 Coeff:      0.113D+00 0.179D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.18D-08 MaxDP=5.95D-06 DE=-3.18D-11 OVMax= 1.58D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.01D-08    CP:  1.00D+00  1.09D+00  1.08D+00  9.41D-01  1.39D+00
                    CP:  1.29D+00  2.69D+00  3.00D+00
 E= -3057.96265828236     Delta-E=       -0.000000000306 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3057.96265828236     IErMin= 9 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-11 BMatP= 8.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.960D-03-0.152D-01 0.873D-01 0.122D+00-0.417D-01-0.964D+00
 Coeff-Com: -0.125D+01 0.119D+01 0.187D+01
 Coeff:      0.960D-03-0.152D-01 0.873D-01 0.122D+00-0.417D-01-0.964D+00
 Coeff:     -0.125D+01 0.119D+01 0.187D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.37D-05 DE=-3.06D-10 OVMax= 3.21D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.48D-08    CP:  1.00D+00  1.09D+00  1.08D+00  9.52D-01  1.52D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  2.67D+00
 E= -3057.96265828292     Delta-E=       -0.000000000558 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3057.96265828292     IErMin=10 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 5.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-02-0.144D-01 0.394D-01 0.675D-01 0.960D-01-0.168D+00
 Coeff-Com: -0.610D+00-0.304D+00 0.888D+00 0.100D+01
 Coeff:      0.110D-02-0.144D-01 0.394D-01 0.675D-01 0.960D-01-0.168D+00
 Coeff:     -0.610D+00-0.304D+00 0.888D+00 0.100D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.60D-08 MaxDP=6.39D-06 DE=-5.58D-10 OVMax= 1.69D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.32D-08    CP:  1.00D+00  1.09D+00  1.09D+00  9.57D-01  1.61D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
 E= -3057.96265828303     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 2.25D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3057.96265828303     IErMin=11 ErrMin= 2.25D-08
 ErrMax= 2.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-13 BMatP= 1.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-04-0.290D-04-0.534D-02-0.616D-02 0.166D-01 0.978D-01
 Coeff-Com:  0.827D-01-0.180D+00-0.133D+00 0.115D+00 0.101D+01
 Coeff:      0.244D-04-0.290D-04-0.534D-02-0.616D-02 0.166D-01 0.978D-01
 Coeff:      0.827D-01-0.180D+00-0.133D+00 0.115D+00 0.101D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=1.20D-06 DE=-1.13D-10 OVMax= 2.51D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.13D-09    CP:  1.00D+00  1.09D+00  1.09D+00  9.61D-01  1.63D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.22D+00
 E= -3057.96265828304     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3057.96265828304     IErMin=12 ErrMin= 1.52D-08
 ErrMax= 1.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 8.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-03 0.178D-02-0.655D-02-0.993D-02-0.669D-02 0.576D-01
 Coeff-Com:  0.987D-01-0.171D-01-0.162D+00-0.886D-01 0.360D+00 0.773D+00
 Coeff:     -0.127D-03 0.178D-02-0.655D-02-0.993D-02-0.669D-02 0.576D-01
 Coeff:      0.987D-01-0.171D-01-0.162D+00-0.886D-01 0.360D+00 0.773D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.57D-09 MaxDP=3.23D-07 DE=-9.09D-12 OVMax= 4.30D-07

 Error on total polarization charges =  0.01657
 SCF Done:  E(UBHandHLYP) =  -3057.96265828     A.U. after   12 cycles
            NFock= 12  Conv=0.26D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.053151442145D+03 PE=-1.246926849599D+04 EE= 3.741593656451D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Sat Jun 12 12:48:28 2021, MaxMem=  4294967296 cpu:      7865.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   666
 NBasis=   666 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    666 NOA=    97 NOB=    96 NVA=   569 NVB=   570

 **** Warning!!: The largest alpha MO coefficient is  0.10658138D+03


 **** Warning!!: The largest beta MO coefficient is  0.10544554D+03

 Leave Link  801 at Sat Jun 12 12:48:28 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    46.
 Will process     47 centers per pass.
 Leave Link 1101 at Sat Jun 12 12:48:31 2021, MaxMem=  4294967296 cpu:        32.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jun 12 12:48:31 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    46.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966824.
 G2DrvN: will do    47 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sat Jun 12 13:10:23 2021, MaxMem=  4294967296 cpu:     20849.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965500 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 141 IRICut=     352 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  141 NMatS0=    141 NMatT0=    0 NMatD0=  141 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    138 vectors produced by pass  0 Test12= 1.10D-13 1.00D-09 XBig12= 1.71D+02 2.39D+00.
 AX will form   138 AO Fock derivatives at one time.
    138 vectors produced by pass  1 Test12= 1.10D-13 1.00D-09 XBig12= 1.49D+01 5.57D-01.
    138 vectors produced by pass  2 Test12= 1.10D-13 1.00D-09 XBig12= 3.02D-01 9.40D-02.
    138 vectors produced by pass  3 Test12= 1.10D-13 1.00D-09 XBig12= 3.09D-03 5.16D-03.
    138 vectors produced by pass  4 Test12= 1.10D-13 1.00D-09 XBig12= 2.90D-05 6.09D-04.
    138 vectors produced by pass  5 Test12= 1.10D-13 1.00D-09 XBig12= 2.68D-07 3.86D-05.
    116 vectors produced by pass  6 Test12= 1.10D-13 1.00D-09 XBig12= 2.29D-09 2.71D-06.
     41 vectors produced by pass  7 Test12= 1.10D-13 1.00D-09 XBig12= 1.99D-11 2.18D-07.
      3 vectors produced by pass  8 Test12= 1.10D-13 1.00D-09 XBig12= 1.94D-13 2.23D-08.
      3 vectors produced by pass  9 Test12= 1.10D-13 1.00D-09 XBig12= 7.64D-15 4.21D-09.
      1 vectors produced by pass 10 Test12= 1.10D-13 1.00D-09 XBig12= 4.13D-16 1.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14
 Solved reduced A of dimension   992 with   141 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      237.73 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jun 12 15:34:35 2021, MaxMem=  4294967296 cpu:    138215.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Sat Jun 12 15:35:00 2021, MaxMem=  4294967296 cpu:       398.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jun 12 15:35:00 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jun 12 15:48:54 2021, MaxMem=  4294967296 cpu:     13347.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.51853155D-02 1.87578909D+00-5.39170575D+00
 Polarizability= 2.63444929D+02 5.26028974D+00 2.32296454D+02
                 3.76426242D-01-1.02998000D+00 2.17438601D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000563   -0.000002863    0.000000993
      2        6           0.000000309   -0.000002518    0.000001099
      3        6          -0.000000649   -0.000003033    0.000002326
      4        1          -0.000001475   -0.000002442    0.000002852
      5        1          -0.000000729   -0.000002859    0.000002309
      6        1          -0.000000465   -0.000004163    0.000002767
      7        6           0.000001393   -0.000003255    0.000000345
      8        1           0.000002100   -0.000002924   -0.000000545
      9        1           0.000001659   -0.000004417    0.000000713
     10        1           0.000001243   -0.000002992    0.000000359
     11        6          -0.000000446   -0.000002383    0.000001865
     12        8          -0.000001043   -0.000001165    0.000001671
     13        7           0.000001106   -0.000002138   -0.000000333
     14        1           0.000001653   -0.000001801   -0.000000721
     15        1           0.000001829   -0.000002549   -0.000000338
     16       29           0.000000336   -0.000000088   -0.000000220
     17        1          -0.000000007    0.000004261   -0.000002329
     18        1          -0.000001958    0.000004189   -0.000000293
     19        1          -0.000001926    0.000003459    0.000000073
     20        6          -0.000001589    0.000004130   -0.000000627
     21        6          -0.000000300    0.000003583   -0.000001679
     22        1          -0.000000179    0.000003104   -0.000001513
     23        6           0.000000134    0.000003728   -0.000002184
     24        1           0.000001051    0.000003354   -0.000002918
     25        8           0.000002096    0.000002153   -0.000003318
     26        6           0.000000181    0.000002047   -0.000001320
     27        1          -0.000001911    0.000005208   -0.000000897
     28        7          -0.000000427    0.000001756   -0.000000254
     29        6           0.000001408    0.000001562   -0.000002262
     30        8           0.000001847    0.000000590   -0.000002182
     31        1           0.000002832    0.000001802   -0.000003888
     32        1          -0.000000194    0.000004837   -0.000002446
     33        8          -0.000002493    0.000000942    0.000002040
     34        8           0.000000984   -0.000001625   -0.000001857
     35       17           0.000000186    0.000001274   -0.000000664
     36        1           0.000000616   -0.000002739    0.000001704
     37        1          -0.000002873    0.000000758    0.000002517
     38        1          -0.000002208    0.000000022    0.000002237
     39        1           0.000000891   -0.000000424   -0.000000203
     40        1           0.000000032   -0.000001371    0.000000718
     41        1           0.000000949   -0.000003948    0.000001194
     42        8          -0.000001053   -0.000003338    0.000002915
     43        1          -0.000001742   -0.000003032    0.000003433
     44        1           0.000000152    0.000001284   -0.000000855
     45        1          -0.000000705    0.000002456   -0.000000635
     46        1          -0.000001175    0.000001569    0.000000353
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005208 RMS     0.000002089
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sat Jun 12 15:48:54 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000001498 RMS     0.000000138
 Search for a local minimum.
 Step number   8 out of a maximum of  264
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13828D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.85D-08 DEPred=-6.57D-09 R= 4.33D+00
 Trust test= 4.33D+00 RLast= 6.83D-03 DXMaxT set to 4.02D-01
 ITU=  0  0  1  1  0 -1  1  0
     Eigenvalues ---    0.00017   0.00030   0.00080   0.00107   0.00146
     Eigenvalues ---    0.00164   0.00171   0.00206   0.00228   0.00264
     Eigenvalues ---    0.00294   0.00331   0.00350   0.00400   0.00424
     Eigenvalues ---    0.00505   0.00641   0.00942   0.01059   0.01212
     Eigenvalues ---    0.01443   0.01590   0.01929   0.01944   0.01981
     Eigenvalues ---    0.02192   0.02453   0.02849   0.03108   0.03315
     Eigenvalues ---    0.03357   0.03618   0.03704   0.03964   0.04007
     Eigenvalues ---    0.04231   0.04388   0.04395   0.04520   0.04721
     Eigenvalues ---    0.04724   0.04733   0.04783   0.04852   0.04864
     Eigenvalues ---    0.04888   0.04948   0.04969   0.05074   0.05233
     Eigenvalues ---    0.05306   0.05336   0.05826   0.05855   0.06315
     Eigenvalues ---    0.06629   0.07109   0.07725   0.07840   0.08340
     Eigenvalues ---    0.09575   0.10464   0.10759   0.12248   0.12681
     Eigenvalues ---    0.12723   0.13098   0.13116   0.13536   0.13877
     Eigenvalues ---    0.13882   0.14485   0.14690   0.15005   0.15284
     Eigenvalues ---    0.15765   0.15883   0.15930   0.16460   0.16764
     Eigenvalues ---    0.17359   0.17946   0.19190   0.19432   0.19634
     Eigenvalues ---    0.20871   0.21011   0.24649   0.25360   0.25757
     Eigenvalues ---    0.26165   0.28840   0.29024   0.30727   0.31341
     Eigenvalues ---    0.32115   0.32336   0.32972   0.34303   0.34811
     Eigenvalues ---    0.34927   0.34988   0.35014   0.35211   0.35301
     Eigenvalues ---    0.35386   0.35495   0.35532   0.35543   0.35646
     Eigenvalues ---    0.35980   0.36190   0.36358   0.36380   0.36467
     Eigenvalues ---    0.37178   0.40797   0.45064   0.46929   0.47357
     Eigenvalues ---    0.47822   0.47913   0.49098   0.54714   0.55023
     Eigenvalues ---    0.55120   0.57309   0.57544   0.57974   0.67843
     Eigenvalues ---    0.86147   0.88680
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-1.36724007D-11.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.45D-05 SmlDif=  1.00D-05
 RMS Error=  0.1206492372D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.11442   -0.09170   -0.02310    0.00019    0.00018
 Iteration  1 RMS(Cart)=  0.00005395 RMS(Int)=  0.00000022
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000022
 ITry= 1 IFail=0 DXMaxC= 4.14D-04 DCOld= 1.00D+10 DXMaxT= 4.02D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92528   0.00000   0.00000   0.00000   0.00000   2.92528
    R2        2.85581   0.00000   0.00000   0.00000   0.00000   2.85581
    R3        2.79318   0.00000   0.00000   0.00000   0.00000   2.79318
    R4        2.05000   0.00000   0.00000   0.00000   0.00000   2.05000
    R5        2.88082   0.00000   0.00000   0.00000   0.00000   2.88082
    R6        2.88539   0.00000   0.00000   0.00000   0.00000   2.88539
    R7        2.05297   0.00000   0.00000   0.00000   0.00000   2.05297
    R8        2.04901   0.00000   0.00000   0.00000   0.00000   2.04901
    R9        2.04987   0.00000   0.00000   0.00000   0.00000   2.04987
   R10        2.05268   0.00000   0.00000   0.00000   0.00000   2.05268
   R11        2.05139   0.00000   0.00000   0.00000   0.00000   2.05139
   R12        2.05391   0.00000   0.00000   0.00000   0.00000   2.05391
   R13        2.04985   0.00000   0.00000   0.00000   0.00000   2.04985
   R14        2.28510   0.00000   0.00000   0.00000   0.00000   2.28510
   R15        2.46745   0.00000   0.00000   0.00000   0.00000   2.46745
   R16        3.82171   0.00000   0.00000   0.00000   0.00000   3.82171
   R17        1.90410   0.00000   0.00000   0.00000   0.00000   1.90410
   R18        1.90602   0.00000   0.00000   0.00000   0.00000   1.90602
   R19        3.84750   0.00000  -0.00002   0.00000  -0.00002   3.84748
   R20        3.80770   0.00000  -0.00001   0.00000  -0.00001   3.80770
   R21        4.20541   0.00000   0.00006   0.00001   0.00008   4.20549
   R22        4.46180   0.00000   0.00000   0.00001   0.00001   4.46181
   R23        2.05643   0.00000   0.00000   0.00000   0.00000   2.05643
   R24        2.04871   0.00000   0.00000   0.00000   0.00000   2.04871
   R25        2.05511   0.00000   0.00000   0.00000   0.00000   2.05511
   R26        2.88567   0.00000   0.00000   0.00000   0.00000   2.88567
   R27        2.05012   0.00000   0.00000   0.00000   0.00000   2.05012
   R28        2.88702   0.00000   0.00000   0.00000   0.00000   2.88702
   R29        2.91878   0.00000   0.00000   0.00000   0.00000   2.91878
   R30        2.05560   0.00000   0.00000   0.00000   0.00000   2.05560
   R31        2.04321   0.00000   0.00000   0.00000   0.00000   2.04321
   R32        2.05094   0.00000   0.00000   0.00000   0.00000   2.05094
   R33        2.47260   0.00000   0.00000   0.00000   0.00000   2.47260
   R34        1.81457   0.00000   0.00000   0.00000   0.00000   1.81457
   R35        2.77858   0.00000   0.00000   0.00000   0.00000   2.77858
   R36        2.87397   0.00000   0.00000   0.00000   0.00000   2.87397
   R37        2.05605   0.00000   0.00000   0.00000   0.00000   2.05605
   R38        1.90772   0.00000   0.00000   0.00000   0.00000   1.90772
   R39        1.91947   0.00000   0.00000   0.00000   0.00000   1.91948
   R40        2.28156   0.00000   0.00000   0.00000   0.00000   2.28157
   R41        1.79959   0.00000   0.00000   0.00000   0.00000   1.79959
   R42        1.80874   0.00000   0.00000   0.00000   0.00000   1.80874
   R43        3.69984   0.00000  -0.00002   0.00000  -0.00002   3.69983
   R44        1.80255   0.00000   0.00000   0.00000   0.00000   1.80255
   R45        1.80293   0.00000   0.00000   0.00000   0.00000   1.80293
   R46        1.81508   0.00000   0.00000   0.00000   0.00000   1.81508
    A1        1.95683   0.00000  -0.00001   0.00000  -0.00001   1.95682
    A2        1.93381   0.00000   0.00000   0.00000   0.00000   1.93381
    A3        1.89613   0.00000   0.00000   0.00000   0.00000   1.89614
    A4        1.88413   0.00000   0.00000   0.00000   0.00000   1.88412
    A5        1.87016   0.00000   0.00000   0.00000   0.00001   1.87016
    A6        1.92179   0.00000   0.00000   0.00000   0.00000   1.92180
    A7        1.97894   0.00000   0.00000   0.00000   0.00000   1.97894
    A8        1.91450   0.00000   0.00000   0.00000   0.00000   1.91450
    A9        1.85808   0.00000   0.00000   0.00000   0.00000   1.85808
   A10        1.91658   0.00000   0.00000   0.00000   0.00000   1.91658
   A11        1.89208   0.00000   0.00000   0.00000   0.00000   1.89209
   A12        1.90141   0.00000   0.00000   0.00000   0.00000   1.90141
   A13        1.96489   0.00000   0.00000   0.00000   0.00000   1.96489
   A14        1.90134   0.00000   0.00000   0.00000   0.00000   1.90134
   A15        1.94674   0.00000   0.00000   0.00000   0.00000   1.94674
   A16        1.87603   0.00000   0.00000   0.00000   0.00000   1.87603
   A17        1.88828   0.00000   0.00000   0.00000   0.00000   1.88828
   A18        1.88360   0.00000   0.00000   0.00000   0.00000   1.88360
   A19        1.97968   0.00000   0.00000   0.00000   0.00000   1.97968
   A20        1.93109   0.00000   0.00000   0.00000   0.00000   1.93109
   A21        1.91279   0.00000   0.00000   0.00000   0.00000   1.91279
   A22        1.88247   0.00000   0.00000   0.00000   0.00000   1.88247
   A23        1.86854   0.00000   0.00000   0.00000   0.00000   1.86854
   A24        1.88602   0.00000   0.00000   0.00000   0.00000   1.88602
   A25        2.15009   0.00000   0.00000   0.00000   0.00000   2.15009
   A26        1.98330   0.00000   0.00000   0.00000   0.00000   1.98330
   A27        2.14978   0.00000   0.00000   0.00000   0.00000   2.14978
   A28        2.54415   0.00000  -0.00002   0.00000  -0.00002   2.54412
   A29        1.91311   0.00000   0.00000   0.00000   0.00000   1.91312
   A30        1.91188   0.00000   0.00000   0.00000   0.00000   1.91188
   A31        2.02482   0.00000  -0.00001   0.00000  -0.00001   2.02481
   A32        1.85454   0.00000   0.00001   0.00000   0.00001   1.85455
   A33        1.87706   0.00000   0.00004   0.00000   0.00004   1.87710
   A34        1.87464   0.00000  -0.00004   0.00000  -0.00004   1.87460
   A35        1.51779   0.00000  -0.00010   0.00000  -0.00010   1.51769
   A36        1.63602   0.00000   0.00002   0.00000   0.00002   1.63604
   A37        1.53264   0.00000   0.00007   0.00000   0.00007   1.53271
   A38        1.59734   0.00000   0.00001   0.00000   0.00001   1.59735
   A39        1.88965   0.00000   0.00000   0.00000   0.00000   1.88965
   A40        1.97255   0.00000   0.00000   0.00000   0.00000   1.97255
   A41        1.87265   0.00000   0.00000   0.00000   0.00000   1.87265
   A42        1.94020   0.00000   0.00000   0.00000   0.00000   1.94020
   A43        1.87882   0.00000   0.00000   0.00000   0.00000   1.87882
   A44        1.90652   0.00000   0.00000   0.00000   0.00000   1.90652
   A45        1.88770   0.00000   0.00000   0.00000   0.00000   1.88770
   A46        1.90100   0.00000   0.00000   0.00000   0.00000   1.90100
   A47        1.88644   0.00000   0.00000   0.00000   0.00000   1.88644
   A48        1.90256   0.00000   0.00000   0.00000   0.00000   1.90256
   A49        1.94375   0.00000   0.00000   0.00000   0.00000   1.94375
   A50        1.94116   0.00000   0.00000   0.00000   0.00000   1.94116
   A51        1.92324   0.00000   0.00000   0.00000   0.00000   1.92324
   A52        1.96685   0.00000   0.00000   0.00000   0.00000   1.96685
   A53        1.91436   0.00000   0.00000   0.00000   0.00000   1.91436
   A54        1.89160   0.00000   0.00000   0.00000   0.00000   1.89160
   A55        1.87950   0.00000   0.00000   0.00000   0.00000   1.87950
   A56        1.88586   0.00000   0.00000   0.00000   0.00000   1.88586
   A57        1.91420   0.00000   0.00000   0.00000   0.00000   1.91420
   A58        2.00369   0.00000   0.00000   0.00000   0.00000   2.00369
   A59        2.01287   0.00000   0.00000   0.00000   0.00000   2.01287
   A60        1.89125   0.00000  -0.00001   0.00000  -0.00001   1.89124
   A61        1.85988   0.00000   0.00000   0.00000   0.00000   1.85988
   A62        1.85795   0.00000   0.00000   0.00000   0.00000   1.85796
   A63        1.82407   0.00000   0.00000   0.00000   0.00000   1.82407
   A64        2.01297   0.00000   0.00000   0.00000   0.00000   2.01297
   A65        1.82018   0.00000  -0.00001   0.00000   0.00000   1.82017
   A66        1.90649   0.00000   0.00001   0.00000   0.00001   1.90649
   A67        1.92386   0.00000   0.00000   0.00000   0.00000   1.92386
   A68        1.92634   0.00000   0.00000   0.00000   0.00000   1.92634
   A69        1.86611   0.00000   0.00000   0.00000   0.00000   1.86611
   A70        2.01469   0.00000   0.00000   0.00000   0.00000   2.01470
   A71        2.13291   0.00000   0.00000   0.00000   0.00000   2.13291
   A72        2.13524   0.00000   0.00000   0.00000   0.00000   2.13524
   A73        1.85867   0.00000   0.00000   0.00000   0.00000   1.85867
   A74        2.27354   0.00000   0.00002  -0.00001   0.00001   2.27355
   A75        1.76078   0.00000  -0.00001   0.00000  -0.00001   1.76077
   A76        2.18282   0.00000   0.00008   0.00000   0.00008   2.18290
   A77        2.20267   0.00000   0.00012   0.00000   0.00011   2.20279
   A78        1.87336   0.00000   0.00002   0.00000   0.00002   1.87338
   A79        2.52733   0.00000  -0.00001   0.00000  -0.00001   2.52732
   A80        1.92919   0.00000   0.00000   0.00000   0.00000   1.92919
   A81        2.78449   0.00000   0.00000   0.00001   0.00001   2.78450
   A82        3.23336   0.00000   0.00003   0.00000   0.00003   3.23339
   A83        3.12998   0.00000   0.00008   0.00000   0.00008   3.13006
   A84        3.16071   0.00000  -0.00001   0.00000  -0.00001   3.16070
   A85        3.17135   0.00000  -0.00002   0.00000  -0.00001   3.17134
    D1        0.79898   0.00000   0.00000   0.00001   0.00001   0.79899
    D2        2.94852   0.00000   0.00000   0.00001   0.00001   2.94853
    D3       -1.27992   0.00000   0.00000   0.00001   0.00001  -1.27991
    D4        2.90529   0.00000  -0.00001   0.00000   0.00000   2.90529
    D5       -1.22835   0.00000  -0.00001   0.00000   0.00000  -1.22835
    D6        0.82640   0.00000  -0.00001   0.00000   0.00000   0.82639
    D7       -1.26457   0.00000   0.00000   0.00001   0.00000  -1.26457
    D8        0.88497   0.00000   0.00000   0.00000   0.00000   0.88498
    D9        2.93972   0.00000   0.00000   0.00000   0.00000   2.93972
   D10        1.66635   0.00000  -0.00004  -0.00001  -0.00005   1.66630
   D11       -1.48088   0.00000  -0.00003  -0.00001  -0.00004  -1.48092
   D12       -0.46848   0.00000  -0.00004  -0.00001  -0.00004  -0.46853
   D13        2.66748   0.00000  -0.00003   0.00000  -0.00003   2.66744
   D14       -2.53795   0.00000  -0.00004  -0.00001  -0.00005  -2.53799
   D15        0.59801   0.00000  -0.00003   0.00000  -0.00004   0.59798
   D16        0.42929   0.00000   0.00006   0.00001   0.00007   0.42935
   D17        2.45774   0.00000   0.00007   0.00001   0.00008   2.45782
   D18       -1.70017   0.00000   0.00001   0.00001   0.00002  -1.70015
   D19        2.57820   0.00000   0.00005   0.00001   0.00005   2.57825
   D20       -1.67653   0.00000   0.00006   0.00001   0.00007  -1.67646
   D21        0.44874   0.00000   0.00000   0.00001   0.00001   0.44875
   D22       -1.66880   0.00000   0.00005   0.00001   0.00006  -1.66874
   D23        0.35965   0.00000   0.00007   0.00001   0.00008   0.35973
   D24        2.48492   0.00000   0.00001   0.00001   0.00001   2.48494
   D25       -1.12407   0.00000   0.00000   0.00000   0.00000  -1.12406
   D26        3.07992   0.00000   0.00000   0.00000   0.00000   3.07992
   D27        1.00253   0.00000   0.00000   0.00000   0.00000   1.00253
   D28        3.01072   0.00000   0.00000   0.00000   0.00000   3.01072
   D29        0.93152   0.00000   0.00000   0.00000   0.00000   0.93153
   D30       -1.14587   0.00000   0.00000   0.00000   0.00000  -1.14587
   D31        0.93521   0.00000   0.00000   0.00000   0.00000   0.93521
   D32       -1.14399   0.00000   0.00000   0.00000   0.00000  -1.14399
   D33        3.06180   0.00000   0.00000   0.00000   0.00000   3.06180
   D34        0.97815   0.00000   0.00000   0.00000   0.00001   0.97816
   D35       -1.13994   0.00000   0.00000   0.00000   0.00000  -1.13993
   D36        3.06520   0.00000   0.00000   0.00000   0.00000   3.06520
   D37       -3.11915   0.00000   0.00000   0.00000   0.00000  -3.11915
   D38        1.04594   0.00000   0.00000   0.00000   0.00000   1.04595
   D39       -1.03211   0.00000   0.00000   0.00000   0.00000  -1.03210
   D40       -1.04939   0.00000   0.00000   0.00000   0.00000  -1.04938
   D41        3.11571   0.00000   0.00000   0.00000   0.00000   3.11571
   D42        1.03766   0.00000   0.00000   0.00000   0.00000   1.03766
   D43        3.07795   0.00000  -0.00003  -0.00001  -0.00004   3.07791
   D44       -0.05748   0.00000  -0.00004  -0.00001  -0.00005  -0.05753
   D45        3.10734   0.00000  -0.00001   0.00000  -0.00001   3.10733
   D46       -0.03988   0.00000   0.00000   0.00000   0.00000  -0.03988
   D47       -3.04763   0.00000   0.00009   0.00000   0.00009  -3.04754
   D48       -1.65065   0.00000   0.00003   0.00000   0.00002  -1.65063
   D49        1.52049   0.00000   0.00001   0.00000   0.00001   1.52050
   D50        2.48408   0.00000   0.00000   0.00000   0.00000   2.48408
   D51       -0.62795   0.00000  -0.00002   0.00000  -0.00002  -0.62797
   D52        0.49427   0.00000  -0.00001   0.00000  -0.00001   0.49426
   D53       -2.61776   0.00000  -0.00003   0.00000  -0.00003  -2.61779
   D54       -2.57841   0.00000   0.00002   0.00000   0.00003  -2.57838
   D55        1.56994   0.00000   0.00003   0.00000   0.00003   1.56997
   D56       -0.43061   0.00000   0.00002   0.00000   0.00002  -0.43059
   D57        1.52757   0.00000  -0.00002   0.00000  -0.00001   1.52755
   D58       -0.60727   0.00000  -0.00001   0.00000  -0.00001  -0.60728
   D59       -2.60782   0.00000  -0.00002   0.00000  -0.00002  -2.60784
   D60       -0.46481   0.00000  -0.00002   0.00000  -0.00002  -0.46483
   D61       -2.59965   0.00000  -0.00001   0.00000  -0.00001  -2.59966
   D62        1.68299   0.00000  -0.00002   0.00000  -0.00002   1.68297
   D63       -0.97043   0.00000  -0.00001   0.00000  -0.00001  -0.97044
   D64       -3.08266   0.00000  -0.00001   0.00000   0.00000  -3.08266
   D65        1.21063   0.00000   0.00000   0.00000  -0.00001   1.21063
   D66        2.14140   0.00000   0.00000   0.00000   0.00000   2.14140
   D67        0.02917   0.00000   0.00001   0.00000   0.00001   0.02918
   D68       -1.96072   0.00000   0.00001  -0.00001   0.00001  -1.96071
   D69        1.57575   0.00000   0.00063   0.00001   0.00064   1.57638
   D70       -1.30037   0.00000  -0.00053  -0.00001  -0.00053  -1.30091
   D71       -1.54401   0.00000   0.00062   0.00001   0.00063  -1.54339
   D72        1.86305   0.00000  -0.00054  -0.00001  -0.00054   1.86250
   D73       -0.95024   0.00000   0.00000   0.00000   0.00000  -0.95024
   D74       -3.01473   0.00000   0.00000   0.00000   0.00000  -3.01473
   D75        1.12023   0.00000   0.00000   0.00000   0.00000   1.12023
   D76       -3.07932   0.00000   0.00000   0.00000   0.00000  -3.07932
   D77        1.13938   0.00000   0.00000   0.00000   0.00000   1.13937
   D78       -1.00886   0.00000   0.00000   0.00000   0.00000  -1.00885
   D79        1.13306   0.00000   0.00000   0.00000   0.00000   1.13306
   D80       -0.93143   0.00000   0.00000   0.00000   0.00000  -0.93143
   D81       -3.07966   0.00000   0.00000   0.00000   0.00000  -3.07966
   D82       -3.08972   0.00000   0.00000   0.00000   0.00000  -3.08972
   D83        1.07820   0.00000   0.00000   0.00000   0.00000   1.07820
   D84       -1.02351   0.00000   0.00000   0.00000   0.00000  -1.02351
   D85       -1.03359   0.00000   0.00000   0.00000   0.00000  -1.03359
   D86        3.13432   0.00000   0.00000   0.00000   0.00000   3.13432
   D87        1.03262   0.00000   0.00000   0.00000   0.00000   1.03262
   D88        1.11619   0.00000   0.00000   0.00000   0.00000   1.11619
   D89       -0.99908   0.00000   0.00000   0.00000   0.00000  -0.99908
   D90       -3.10079   0.00000   0.00000   0.00000   0.00000  -3.10079
   D91        1.43047   0.00000   0.00000   0.00000   0.00000   1.43047
   D92       -0.74220   0.00000   0.00000   0.00000   0.00000  -0.74220
   D93       -2.77885   0.00000   0.00000   0.00000   0.00000  -2.77885
   D94       -0.64075   0.00000   0.00000   0.00000   0.00000  -0.64075
   D95       -2.81341   0.00000   0.00000   0.00000   0.00000  -2.81341
   D96        1.43312   0.00000   0.00000   0.00000   0.00000   1.43312
   D97       -2.76674   0.00000   0.00000   0.00000   0.00000  -2.76674
   D98        1.34378   0.00000   0.00000   0.00000   0.00000   1.34378
   D99       -0.69287   0.00000   0.00000   0.00000   0.00000  -0.69287
   D100      -3.10420   0.00000   0.00000   0.00000   0.00000  -3.10420
   D101       0.00991   0.00000   0.00000   0.00000   0.00000   0.00991
   D102      -2.82580   0.00000   0.00002  -0.00001   0.00001  -2.82579
   D103      -0.77082   0.00000   0.00001  -0.00001   0.00000  -0.77082
   D104       1.28665   0.00000   0.00001  -0.00001   0.00000   1.28666
   D105      -0.57456   0.00000   0.00002  -0.00001   0.00001  -0.57454
   D106       1.48042   0.00000   0.00001   0.00000   0.00000   1.48042
   D107      -2.74529   0.00000   0.00001   0.00000   0.00000  -2.74528
   D108       1.36496   0.00000   0.00003  -0.00001   0.00002   1.36497
   D109      -2.86325   0.00000   0.00001  -0.00001   0.00001  -2.86324
   D110      -0.80577   0.00000   0.00001   0.00000   0.00001  -0.80577
   D111      -0.49597   0.00000  -0.00002   0.00002   0.00000  -0.49597
   D112       2.67315   0.00000  -0.00002   0.00002   0.00000   2.67315
   D113      -2.74188   0.00000  -0.00002   0.00002   0.00000  -2.74188
   D114       0.42724   0.00000  -0.00002   0.00002   0.00000   0.42724
   D115       1.57833   0.00000  -0.00003   0.00002  -0.00001   1.57832
   D116      -1.53574   0.00000  -0.00003   0.00002  -0.00001  -1.53574
   D117       0.34767   0.00000   0.00000  -0.00003  -0.00003   0.34763
   D118       2.57830   0.00000   0.00001  -0.00004  -0.00003   2.57827
   D119      -1.61223   0.00000   0.00000  -0.00004  -0.00003  -1.61226
   D120       2.59343   0.00000   0.00001   0.00000   0.00000   2.59343
   D121       0.18458   0.00000  -0.00001   0.00000  -0.00001   0.18457
   D122      -2.48179   0.00000  -0.00001   0.00004   0.00003  -2.48177
   D123      -0.33846   0.00000   0.00000   0.00003   0.00003  -0.33843
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000414     0.001800     YES
 RMS     Displacement     0.000054     0.001200     YES
 Predicted change in Energy=-1.832802D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.548          -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5112         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4781         -DE/DX =    0.0                 !
 ! R4    R(1,41)                 1.0848         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5245         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5269         -DE/DX =    0.0                 !
 ! R7    R(2,40)                 1.0864         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0843         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0847         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0862         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0855         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0869         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0847         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2092         -DE/DX =    0.0                 !
 ! R15   R(11,42)                1.3057         -DE/DX =    0.0                 !
 ! R16   R(12,38)                2.0224         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0076         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0086         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.036          -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.015          -DE/DX =    0.0                 !
 ! R21   R(16,34)                2.2254         -DE/DX =    0.0                 !
 ! R22   R(16,35)                2.3611         -DE/DX =    0.0                 !
 ! R23   R(17,21)                1.0882         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.0841         -DE/DX =    0.0                 !
 ! R25   R(19,20)                1.0875         -DE/DX =    0.0                 !
 ! R26   R(20,21)                1.527          -DE/DX =    0.0                 !
 ! R27   R(20,27)                1.0849         -DE/DX =    0.0                 !
 ! R28   R(21,23)                1.5277         -DE/DX =    0.0                 !
 ! R29   R(21,26)                1.5445         -DE/DX =    0.0                 !
 ! R30   R(22,23)                1.0878         -DE/DX =    0.0                 !
 ! R31   R(23,24)                1.0812         -DE/DX =    0.0                 !
 ! R32   R(23,32)                1.0853         -DE/DX =    0.0                 !
 ! R33   R(25,29)                1.3084         -DE/DX =    0.0                 !
 ! R34   R(25,31)                0.9602         -DE/DX =    0.0                 !
 ! R35   R(26,28)                1.4704         -DE/DX =    0.0                 !
 ! R36   R(26,29)                1.5208         -DE/DX =    0.0                 !
 ! R37   R(26,44)                1.088          -DE/DX =    0.0                 !
 ! R38   R(28,45)                1.0095         -DE/DX =    0.0                 !
 ! R39   R(28,46)                1.0157         -DE/DX =    0.0                 !
 ! R40   R(29,30)                1.2074         -DE/DX =    0.0                 !
 ! R41   R(33,37)                0.9523         -DE/DX =    0.0                 !
 ! R42   R(33,38)                0.9571         -DE/DX =    0.0                 !
 ! R43   R(33,46)                1.9579         -DE/DX =    0.0                 !
 ! R44   R(34,36)                0.9539         -DE/DX =    0.0                 !
 ! R45   R(34,39)                0.9541         -DE/DX =    0.0                 !
 ! R46   R(42,43)                0.9605         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             112.118          -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             110.7992         -DE/DX =    0.0                 !
 ! A3    A(2,1,41)             108.6405         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.9525         -DE/DX =    0.0                 !
 ! A5    A(11,1,41)            107.152          -DE/DX =    0.0                 !
 ! A6    A(13,1,41)            110.1107         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.3851         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              109.6927         -DE/DX =    0.0                 !
 ! A9    A(1,2,40)             106.4604         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              109.812          -DE/DX =    0.0                 !
 ! A11   A(3,2,40)             108.4084         -DE/DX =    0.0                 !
 ! A12   A(7,2,40)             108.9431         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              112.5799         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              108.9387         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.54           -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.4886         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.1905         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              107.9222         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              113.4273         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              110.6432         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.595          -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              107.8577         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.0594         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             108.0609         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            123.1913         -DE/DX =    0.0                 !
 ! A26   A(1,11,42)            113.6346         -DE/DX =    0.0                 !
 ! A27   A(12,11,42)           123.1733         -DE/DX =    0.0                 !
 ! A28   A(11,12,38)           145.7689         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            109.6133         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            109.5427         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            116.0134         -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           106.2574         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           107.5475         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           107.409          -DE/DX =    0.0                 !
 ! A35   A(13,16,34)            86.963          -DE/DX =    0.0                 !
 ! A36   A(13,16,35)            93.737          -DE/DX =    0.0                 !
 ! A37   A(28,16,34)            87.8138         -DE/DX =    0.0                 !
 ! A38   A(28,16,35)            91.521          -DE/DX =    0.0                 !
 ! A39   A(18,20,19)           108.269          -DE/DX =    0.0                 !
 ! A40   A(18,20,21)           113.0185         -DE/DX =    0.0                 !
 ! A41   A(18,20,27)           107.2951         -DE/DX =    0.0                 !
 ! A42   A(19,20,21)           111.1654         -DE/DX =    0.0                 !
 ! A43   A(19,20,27)           107.6487         -DE/DX =    0.0                 !
 ! A44   A(21,20,27)           109.2356         -DE/DX =    0.0                 !
 ! A45   A(17,21,20)           108.1573         -DE/DX =    0.0                 !
 ! A46   A(17,21,23)           108.9191         -DE/DX =    0.0                 !
 ! A47   A(17,21,26)           108.0851         -DE/DX =    0.0                 !
 ! A48   A(20,21,23)           109.0084         -DE/DX =    0.0                 !
 ! A49   A(20,21,26)           111.3687         -DE/DX =    0.0                 !
 ! A50   A(23,21,26)           111.2202         -DE/DX =    0.0                 !
 ! A51   A(21,23,22)           110.1935         -DE/DX =    0.0                 !
 ! A52   A(21,23,24)           112.6923         -DE/DX =    0.0                 !
 ! A53   A(21,23,32)           109.6848         -DE/DX =    0.0                 !
 ! A54   A(22,23,24)           108.3807         -DE/DX =    0.0                 !
 ! A55   A(22,23,32)           107.6874         -DE/DX =    0.0                 !
 ! A56   A(24,23,32)           108.0518         -DE/DX =    0.0                 !
 ! A57   A(29,25,31)           109.6755         -DE/DX =    0.0                 !
 ! A58   A(21,26,28)           114.8029         -DE/DX =    0.0                 !
 ! A59   A(21,26,29)           115.3292         -DE/DX =    0.0                 !
 ! A60   A(21,26,44)           108.3606         -DE/DX =    0.0                 !
 ! A61   A(28,26,29)           106.5635         -DE/DX =    0.0                 !
 ! A62   A(28,26,44)           106.4529         -DE/DX =    0.0                 !
 ! A63   A(29,26,44)           104.5116         -DE/DX =    0.0                 !
 ! A64   A(16,28,26)           115.3347         -DE/DX =    0.0                 !
 ! A65   A(16,28,45)           104.2885         -DE/DX =    0.0                 !
 ! A66   A(16,28,46)           109.2336         -DE/DX =    0.0                 !
 ! A67   A(26,28,45)           110.2292         -DE/DX =    0.0                 !
 ! A68   A(26,28,46)           110.371          -DE/DX =    0.0                 !
 ! A69   A(45,28,46)           106.92           -DE/DX =    0.0                 !
 ! A70   A(25,29,26)           115.4335         -DE/DX =    0.0                 !
 ! A71   A(25,29,30)           122.2066         -DE/DX =    0.0                 !
 ! A72   A(26,29,30)           122.3403         -DE/DX =    0.0                 !
 ! A73   A(37,33,38)           106.4941         -DE/DX =    0.0                 !
 ! A74   A(37,33,46)           130.264          -DE/DX =    0.0                 !
 ! A75   A(38,33,46)           100.8853         -DE/DX =    0.0                 !
 ! A76   A(16,34,36)           125.0666         -DE/DX =    0.0                 !
 ! A77   A(16,34,39)           126.204          -DE/DX =    0.0                 !
 ! A78   A(36,34,39)           107.3354         -DE/DX =    0.0                 !
 ! A79   A(12,38,33)           144.8053         -DE/DX =    0.0                 !
 ! A80   A(11,42,43)           110.5343         -DE/DX =    0.0                 !
 ! A81   A(28,46,33)           159.5396         -DE/DX =    0.0                 !
 ! A82   L(13,16,28,35,-1)     185.258          -DE/DX =    0.0                 !
 ! A83   L(34,16,35,28,-1)     179.3348         -DE/DX =    0.0                 !
 ! A84   L(13,16,28,35,-2)     181.0956         -DE/DX =    0.0                 !
 ! A85   L(34,16,35,28,-2)     181.7052         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            45.7782         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           168.9379         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,40)          -73.3339         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           166.4611         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -70.3791         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,40)           47.349          -DE/DX =    0.0                 !
 ! D7    D(41,1,2,3)           -72.4546         -DE/DX =    0.0                 !
 ! D8    D(41,1,2,7)            50.7052         -DE/DX =    0.0                 !
 ! D9    D(41,1,2,40)          168.4334         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)           95.4747         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,42)          -84.8481         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)         -26.8422         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,42)         152.8351         -DE/DX =    0.0                 !
 ! D14   D(41,1,11,12)        -145.4136         -DE/DX =    0.0                 !
 ! D15   D(41,1,11,42)          34.2637         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)           24.5963         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)          140.8184         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          -97.4127         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         147.7201         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -96.0579         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          25.7111         -DE/DX =    0.0                 !
 ! D22   D(41,1,13,14)         -95.6154         -DE/DX =    0.0                 !
 ! D23   D(41,1,13,15)          20.6067         -DE/DX =    0.0                 !
 ! D24   D(41,1,13,16)         142.3756         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -64.4042         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)            176.4665         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             57.4406         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            172.5017         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             53.3723         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -65.6535         -DE/DX =    0.0                 !
 ! D31   D(40,2,3,4)            53.5834         -DE/DX =    0.0                 !
 ! D32   D(40,2,3,5)           -65.5459         -DE/DX =    0.0                 !
 ! D33   D(40,2,3,6)           175.4282         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             56.044          -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -65.3135         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           175.623          -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -178.7144         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             59.9281         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -59.1354         -DE/DX =    0.0                 !
 ! D40   D(40,2,7,8)           -60.1254         -DE/DX =    0.0                 !
 ! D41   D(40,2,7,9)           178.5171         -DE/DX =    0.0                 !
 ! D42   D(40,2,7,10)           59.4536         -DE/DX =    0.0                 !
 ! D43   D(1,11,12,38)         176.3535         -DE/DX =    0.0                 !
 ! D44   D(42,11,12,38)         -3.2933         -DE/DX =    0.0                 !
 ! D45   D(1,11,42,43)         178.0375         -DE/DX =    0.0                 !
 ! D46   D(12,11,42,43)         -2.2851         -DE/DX =    0.0                 !
 ! D47   D(11,12,38,33)       -174.6165         -DE/DX =    0.0                 !
 ! D48   D(1,13,16,34)         -94.5756         -DE/DX =    0.0                 !
 ! D49   D(1,13,16,35)          87.1178         -DE/DX =    0.0                 !
 ! D50   D(14,13,16,34)        142.3275         -DE/DX =    0.0                 !
 ! D51   D(14,13,16,35)        -35.9791         -DE/DX =    0.0                 !
 ! D52   D(15,13,16,34)         28.3198         -DE/DX =    0.0                 !
 ! D53   D(15,13,16,35)       -149.9868         -DE/DX =    0.0                 !
 ! D54   D(1,13,28,26)        -147.7318         -DE/DX =    0.0                 !
 ! D55   D(1,13,28,45)          89.9508         -DE/DX =    0.0                 !
 ! D56   D(1,13,28,46)         -24.6721         -DE/DX =    0.0                 !
 ! D57   D(14,13,28,26)         87.5231         -DE/DX =    0.0                 !
 ! D58   D(14,13,28,45)        -34.7942         -DE/DX =    0.0                 !
 ! D59   D(14,13,28,46)       -149.4172         -DE/DX =    0.0                 !
 ! D60   D(15,13,28,26)        -26.6316         -DE/DX =    0.0                 !
 ! D61   D(15,13,28,45)       -148.9489         -DE/DX =    0.0                 !
 ! D62   D(15,13,28,46)         96.4281         -DE/DX =    0.0                 !
 ! D63   D(34,16,28,26)        -55.6017         -DE/DX =    0.0                 !
 ! D64   D(34,16,28,45)       -176.6232         -DE/DX =    0.0                 !
 ! D65   D(34,16,28,46)         69.3642         -DE/DX =    0.0                 !
 ! D66   D(35,16,28,26)        122.6931         -DE/DX =    0.0                 !
 ! D67   D(35,16,28,45)          1.6716         -DE/DX =    0.0                 !
 ! D68   D(35,16,28,46)       -112.3411         -DE/DX =    0.0                 !
 ! D69   D(13,16,34,36)         90.2837         -DE/DX =    0.0                 !
 ! D70   D(13,16,34,39)        -74.506          -DE/DX =    0.0                 !
 ! D71   D(28,16,34,36)        -88.4655         -DE/DX =    0.0                 !
 ! D72   D(28,16,34,39)        106.7448         -DE/DX =    0.0                 !
 ! D73   D(18,20,21,17)        -54.4446         -DE/DX =    0.0                 !
 ! D74   D(18,20,21,23)       -172.7312         -DE/DX =    0.0                 !
 ! D75   D(18,20,21,26)         64.1842         -DE/DX =    0.0                 !
 ! D76   D(19,20,21,17)       -176.4319         -DE/DX =    0.0                 !
 ! D77   D(19,20,21,23)         65.2814         -DE/DX =    0.0                 !
 ! D78   D(19,20,21,26)        -57.8032         -DE/DX =    0.0                 !
 ! D79   D(27,20,21,17)         64.9195         -DE/DX =    0.0                 !
 ! D80   D(27,20,21,23)        -53.3671         -DE/DX =    0.0                 !
 ! D81   D(27,20,21,26)       -176.4517         -DE/DX =    0.0                 !
 ! D82   D(17,21,23,22)       -177.0277         -DE/DX =    0.0                 !
 ! D83   D(17,21,23,24)         61.7763         -DE/DX =    0.0                 !
 ! D84   D(17,21,23,32)        -58.6426         -DE/DX =    0.0                 !
 ! D85   D(20,21,23,22)        -59.2206         -DE/DX =    0.0                 !
 ! D86   D(20,21,23,24)        179.5834         -DE/DX =    0.0                 !
 ! D87   D(20,21,23,32)         59.1645         -DE/DX =    0.0                 !
 ! D88   D(26,21,23,22)         63.9527         -DE/DX =    0.0                 !
 ! D89   D(26,21,23,24)        -57.2433         -DE/DX =    0.0                 !
 ! D90   D(26,21,23,32)       -177.6622         -DE/DX =    0.0                 !
 ! D91   D(17,21,26,28)         81.9599         -DE/DX =    0.0                 !
 ! D92   D(17,21,26,29)        -42.5246         -DE/DX =    0.0                 !
 ! D93   D(17,21,26,44)       -159.2163         -DE/DX =    0.0                 !
 ! D94   D(20,21,26,28)        -36.7121         -DE/DX =    0.0                 !
 ! D95   D(20,21,26,29)       -161.1967         -DE/DX =    0.0                 !
 ! D96   D(20,21,26,44)         82.1117         -DE/DX =    0.0                 !
 ! D97   D(23,21,26,28)       -158.5225         -DE/DX =    0.0                 !
 ! D98   D(23,21,26,29)         76.9929         -DE/DX =    0.0                 !
 ! D99   D(23,21,26,44)        -39.6987         -DE/DX =    0.0                 !
 ! D100  D(31,25,29,26)       -177.8573         -DE/DX =    0.0                 !
 ! D101  D(31,25,29,30)          0.5678         -DE/DX =    0.0                 !
 ! D102  D(21,26,28,16)       -161.9064         -DE/DX =    0.0                 !
 ! D103  D(21,26,28,45)        -44.1649         -DE/DX =    0.0                 !
 ! D104  D(21,26,28,46)         73.7199         -DE/DX =    0.0                 !
 ! D105  D(29,26,28,16)        -32.9196         -DE/DX =    0.0                 !
 ! D106  D(29,26,28,45)         84.8219         -DE/DX =    0.0                 !
 ! D107  D(29,26,28,46)       -157.2933         -DE/DX =    0.0                 !
 ! D108  D(44,26,28,16)         78.2063         -DE/DX =    0.0                 !
 ! D109  D(44,26,28,45)       -164.0522         -DE/DX =    0.0                 !
 ! D110  D(44,26,28,46)        -46.1674         -DE/DX =    0.0                 !
 ! D111  D(21,26,29,25)        -28.4169         -DE/DX =    0.0                 !
 ! D112  D(21,26,29,30)        153.1603         -DE/DX =    0.0                 !
 ! D113  D(28,26,29,25)       -157.0979         -DE/DX =    0.0                 !
 ! D114  D(28,26,29,30)         24.4793         -DE/DX =    0.0                 !
 ! D115  D(44,26,29,25)         90.4315         -DE/DX =    0.0                 !
 ! D116  D(44,26,29,30)        -87.9912         -DE/DX =    0.0                 !
 ! D117  D(16,28,46,33)         19.9199         -DE/DX =    0.0                 !
 ! D118  D(26,28,46,33)        147.7258         -DE/DX =    0.0                 !
 ! D119  D(45,28,46,33)        -92.374          -DE/DX =    0.0                 !
 ! D120  D(37,33,38,12)        148.5924         -DE/DX =    0.0                 !
 ! D121  D(46,33,38,12)         10.5757         -DE/DX =    0.0                 !
 ! D122  D(37,33,46,28)       -142.1962         -DE/DX =    0.0                 !
 ! D123  D(38,33,46,28)        -19.3924         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   14       0.109 Angstoms.
 Leave Link  103 at Sat Jun 12 15:48:54 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.029853    0.160113   -0.790048
      2          6           0        3.909147    0.520992    0.431788
      3          6           0        4.932728   -0.553970    0.779259
      4          1           0        4.470397   -1.483269    1.092838
      5          1           0        5.547536   -0.202262    1.600830
      6          1           0        5.587550   -0.767523   -0.060680
      7          6           0        4.618767    1.849420    0.180615
      8          1           0        3.939980    2.664303   -0.050962
      9          1           0        5.322914    1.758109   -0.642276
     10          1           0        5.173020    2.139064    1.066935
     11          6           0        2.514613   -1.258892   -0.721031
     12          8           0        1.425660   -1.547103   -0.281330
     13          7           0        1.864110    1.064065   -0.883076
     14          1           0        2.073398    1.934577   -0.420825
     15          1           0        1.690565    1.292429   -1.850054
     16         29           0        0.121732    0.357592   -0.101824
     17          1           0       -4.289325    0.576184    1.278108
     18          1           0       -3.409688   -1.599219    2.054776
     19          1           0       -3.950258   -2.368795    0.567239
     20          6           0       -4.144293   -1.552269    1.258855
     21          6           0       -4.155513   -0.207643    0.535197
     22          1           0       -5.247869   -0.984999   -1.158040
     23          6           0       -5.333861   -0.175405   -0.436640
     24          1           0       -5.402512    0.757916   -0.978153
     25          8           0       -3.607911    2.236861   -0.766775
     26          6           0       -2.819863    0.048613   -0.196928
     27          1           0       -5.117004   -1.725036    1.707123
     28          7           0       -1.625759   -0.437216    0.510208
     29          6           0       -2.546592    1.499137   -0.563327
     30          8           0       -1.427159    1.934081   -0.687392
     31          1           0       -3.341388    3.122765   -1.024026
     32          1           0       -6.261487   -0.316831    0.108709
     33          8           0       -0.786169   -3.241324    0.356787
     34          8           0       -0.383517   -0.329559   -2.157302
     35         17           0        0.601793    1.136932    2.074613
     36          1           0       -0.168100   -1.186267   -2.517185
     37          1           0       -1.067292   -4.010204   -0.129704
     38          1           0        0.097623   -3.035338    0.052474
     39          1           0       -0.658861    0.223220   -2.884537
     40          1           0        3.233060    0.636093    1.274340
     41          1           0        3.634508    0.237631   -1.687380
     42          8           0        3.353912   -2.143804   -1.187297
     43          1           0        2.995378   -3.030008   -1.094255
     44          1           0       -2.846509   -0.473269   -1.151236
     45          1           0       -1.678708   -0.198265    1.489614
     46          1           0       -1.570081   -1.449960    0.455594
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547991   0.000000
     3  C    2.567795   1.524466   0.000000
     4  H    2.884637   2.183816   1.084287   0.000000
     5  H    3.490895   2.138709   1.084744   1.749076   0.000000
     6  H    2.816790   2.172518   1.086230   1.758104   1.755488
     7  C    2.514079   1.526882   2.496644   3.458465   2.662521
     8  H    2.765059   2.197221   3.468731   4.334971   3.678294
     9  H    2.798850   2.163981   2.742028   3.774115   2.987480
    10  H    3.458005   2.149173   2.718995   3.689939   2.430455
    11  C    1.511228   2.538051   2.931733   2.676855   3.963096
    12  O    2.397251   3.309571   3.796141   3.341083   4.726626
    13  N    1.478087   2.491179   3.846792   4.145586   4.619633
    14  H    2.049355   2.468835   3.976033   4.440547   4.552232
    15  H    2.049255   3.274756   4.564438   4.908420   5.386923
    16  Cu   2.994965   3.828310   4.975232   4.871024   5.714178
    17  H    7.617135   8.242224   9.304427   9.000467   9.872891
    18  H    7.256442   7.790682   8.503846   7.939428   9.076862
    19  H    7.547155   8.374931   9.068957   8.483386   9.796442
    20  C    7.654973   8.357054   9.144338   8.616566   9.791375
    21  C    7.315805   8.098169   9.098111   8.737535   9.761392
    22  H    8.364650   9.415227  10.372245   9.987964  11.169818
    23  C    8.377898   9.309797  10.345267  10.008660  11.070538
    24  H    8.455621   9.420778  10.565355  10.333743  11.290556
    25  O    6.955094   7.803007   9.117098   9.086066   9.766120
    26  C    5.880765   6.774807   7.837009   7.560295   8.562024
    27  H    8.727022   9.388425  10.160188   9.610102  10.773234
    28  N    4.870542   5.617784   6.565041   6.212632   7.259534
    29  C    5.739436   6.604816   7.871341   7.802293   8.549459
    30  O    4.798172   5.632544   6.984957   7.044762   7.645018
    31  H    7.030275   7.839571   9.232075   9.312392   9.846759
    32  H    9.346883  10.210197  11.216787  10.839853  11.903470
    33  O    5.238990   6.017195   6.332940   5.591423   7.134379
    34  O    3.709482   5.084662   6.077516   5.954405   7.022618
    35  Cl   3.880198   3.743908   4.826395   4.774457   5.145706
    36  H    3.875905   5.313672   6.106126   5.885246   7.113003
    37  H    5.883382   6.753662   6.983695   6.208543   7.826310
    38  H    4.417999   5.226766   5.483032   4.755253   6.334452
    39  H    4.242343   5.652732   6.730029   6.711252   7.669350
    40  H    2.128273   1.086386   2.133126   2.460822   2.483191
    41  H    1.084814   2.155596   2.897639   3.374880   3.829557
    42  O    2.360266   3.167154   2.981203   2.623330   4.044160
    43  H    3.204778   3.971572   3.659800   3.058015   4.666170
    44  H    5.921423   7.009523   8.015600   7.719656   8.837834
    45  H    5.243647   5.732403   6.658994   6.294454   7.227101
    46  H    5.030243   5.822985   6.572220   6.074090   7.316338
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.800920   0.000000
     8  H    3.806838   1.085548   0.000000
     9  H    2.605207   1.086882   1.755946   0.000000
    10  H    3.145091   1.084736   1.745267   1.757555   0.000000
    11  C    3.181266   3.860315   4.227544   4.122506   4.670123
    12  O    4.240019   4.684623   4.910277   5.122822   5.426633
    13  N    4.230255   3.055545   2.749984   3.535959   3.988364
    14  H    4.447507   2.616847   2.037996   3.261831   3.444257
    15  H    4.757285   3.606692   3.190399   3.856105   4.620943
    16  Cu   5.580569   4.746436   4.461225   5.413487   5.482258
    17  H   10.057365   9.065304   8.593494   9.873195   9.592870
    18  H    9.279934   8.936537   8.753821   9.736739   9.413473
    19  H    9.691653   9.558818   9.379238  10.221839  10.188459
    20  C    9.852197   9.461782   9.211437  10.207885  10.023726
    21  C    9.777312   9.019159   8.609801   9.751472   9.633862
    22  H   10.893017  10.352606   9.947844  10.933075  11.104288
    23  C   10.943910  10.175251   9.706535  10.832711  10.863335
    24  H   11.133292  10.146929   9.579988  10.777197  10.859643
    25  O    9.699557   8.290109   7.593798   8.944515   8.970887
    26  C    8.448032   7.662811   7.249733   8.332199   8.357842
    27  H   10.891714  10.482948  10.216953  11.253616  11.010254
    28  N    7.243400   6.658186   6.396232   7.377786   7.291814
    29  C    8.459000   7.212387   6.610276   7.874162   7.915786
    30  O    7.543049   6.108505   5.453848   6.752518   6.832426
    31  H    9.787151   8.150868   7.360392   8.779417   8.822411
    32  H   11.858816  11.094041  10.629327  11.792697  11.734461
    33  O    6.849691   7.426981   7.574905   7.956969   8.060075
    34  O    6.343602   5.936047   5.665025   6.262350   6.882217
    35  Cl   5.748409   4.497883   4.241984   5.482366   4.787045
    36  H    6.271943   6.277548   6.146989   6.506602   7.240946
    37  H    7.403152   8.170848   8.344340   8.623856   8.842337
    38  H    5.940968   6.657178   6.874614   7.124850   7.318690
    39  H    6.926283   6.316094   5.927679   6.570027   7.300372
    40  H    3.048941   2.142097   2.523846   3.049562   2.462800
    41  H    2.733287   2.656320   2.942774   2.500962   3.683574
    42  O    2.855268   4.406459   4.975202   4.404424   5.170462
    43  H    3.592558   5.298066   5.865655   5.343012   6.011004
    44  H    8.509363   7.930893   7.557209   8.483960   8.721090
    45  H    7.451575   6.750161   6.491327   7.575953   7.251754
    46  H    7.208603   7.018787   6.895255   7.681824   7.663174
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.209223   0.000000
    13  N    2.417756   2.715241   0.000000
    14  H    3.237752   3.544167   1.007605   0.000000
    15  H    2.909122   3.254844   1.008620   1.612951   0.000000
    16  Cu   2.953357   2.315235   2.036011   2.529357   2.528135
    17  H    7.325137   6.292953   6.540146   6.724273   6.786567
    18  H    6.551204   5.370354   6.598258   6.977145   7.044282
    19  H    6.684765   5.504157   6.906144   7.468582   7.146100
    20  C    6.953204   5.778977   6.894489   7.323872   7.197443
    21  C    6.868320   5.797444   6.313842   6.656006   6.489704
    22  H    7.779597   6.754300   7.406384   7.916335   7.335354
    23  C    7.928011   6.899043   7.317539   7.701932   7.314016
    24  H    8.174014   7.240346   7.273690   7.588437   7.166426
    25  O    7.050368   6.315923   5.597499   5.699854   5.489927
    26  C    5.517326   4.536287   4.841647   5.248904   4.962244
    27  H    8.022144   6.840472   7.951363   8.344028   8.252369
    28  N    4.397019   3.342086   4.046513   4.491769   4.422727
    29  C    5.766055   5.013770   4.443627   4.642653   4.433046
    30  O    5.072847   4.519082   3.409937   3.510692   3.388761
    31  H    7.320073   6.714463   5.599582   5.576338   5.417841
    32  H    8.865432   7.794737   8.301556   8.649830   8.346352
    33  O    3.998361   2.858280   5.205537   5.964206   5.617764
    34  O    3.365367   2.876596   2.935587   3.765381   2.650861
    35  Cl   4.149033   3.665143   3.216626   3.004842   4.075858
    36  H    3.229302   2.769353   3.444443   4.377066   3.169169
    37  H    4.555154   3.507801   5.908375   6.729718   6.219590
    38  H    3.097727   2.022363   4.560793   5.369149   4.988652
    39  H    4.116838   3.775706   3.328401   4.057568   2.780857
    40  H    2.844053   3.233133   2.590681   2.429910   3.545689
    41  H    2.104181   3.168795   2.112867   2.630751   2.217652
    42  O    1.305717   2.212462   3.549999   4.342856   3.874748
    43  H    1.872774   2.307351   4.252741   5.094180   4.577907
    44  H    5.435431   4.490132   4.962382   5.526003   4.918442
    45  H    4.857553   3.820040   4.446875   4.719861   4.972680
    46  H    4.255077   3.086577   4.461617   5.049569   4.844432
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.627031   0.000000
    18  H    4.577222   2.471711   0.000000
    19  H    4.945900   3.048476   1.759894   0.000000
    20  C    4.868057   2.133475   1.084131   1.087519   0.000000
    21  C    4.361205   1.088213   2.191315   2.171114   1.527031
    22  H    5.634781   3.048101   3.752115   2.564230   2.716810
    23  C    5.491783   2.143899   3.454974   2.780844   2.487072
    24  H    5.607627   2.522484   4.327366   3.778042   3.453154
    25  O    4.228954   2.720977   4.766126   4.807168   4.329940
    26  C    2.959306   2.147878   2.851914   2.775897   2.536974
    27  H    5.920640   2.482886   1.746889   1.753584   1.084877
    28  N    2.014950   2.951481   2.630275   3.022837   2.854265
    29  C    2.938718   2.698119   4.147193   4.267242   3.896674
    30  O    2.286322   3.728146   4.892251   5.143430   4.829630
    31  H    4.526570   3.561387   5.637448   5.749789   5.264232
    32  H    6.422200   2.460568   3.682995   3.124514   2.707702
    33  O    3.739893   5.262538   3.530230   3.288929   3.865699
    34  O    2.225408   5.279939   5.339602   4.929832   5.225761
    35  Cl   2.361082   4.987173   4.855811   5.939989   5.515668
    36  H    2.881227   5.873243   5.619720   5.021630   5.495684
    37  H    4.526830   5.779134   4.008942   3.389903   4.175820
    38  H    3.396522   5.812967   4.286360   4.134562   4.652816
    39  H    2.893246   5.534661   5.940130   5.428314   5.698095
    40  H    3.413467   7.522625   7.052078   7.818529   7.695096
    41  H    3.855901   8.467341   8.185258   8.330993   8.508454
    42  O    4.228738   8.479130   7.520233   7.515312   7.909277
    43  H    4.551769   8.467564   7.279315   7.172143   7.661315
    44  H    3.256079   3.014097   3.444336   2.786474   2.942282
    45  H    2.466421   2.731269   2.297472   3.274434   2.822355
    46  H    2.537753   3.489424   2.442092   2.553814   2.698566
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159763   0.000000
    23  C    1.527747   1.087776   0.000000
    24  H    2.185758   1.758984   1.081220   0.000000
    25  O    2.823225   3.636335   2.984446   2.335070   0.000000
    26  C    1.544550   2.808434   2.535316   2.789892   2.394614
    27  H    2.144844   2.962084   2.654073   3.668415   4.908580
    28  N    2.540273   4.025270   3.836025   4.231716   3.565151
    29  C    2.590073   3.717729   3.254075   2.979559   1.308444
    30  O    3.677719   4.831186   4.446923   4.155880   2.203102
    31  H    3.766377   4.530602   3.897806   3.137331   0.960228
    32  H    2.151497   1.754572   1.085310   1.753336   3.785403
    33  O    4.537348   5.224220   5.541740   6.251928   6.263795
    34  O    4.635986   5.008996   5.243124   5.269090   4.349344
    35  Cl   5.177803   7.012217   6.577279   6.746459   5.196628
    36  H    5.116073   5.262304   5.660000   5.792024   5.158880
    37  H    4.943548   5.261803   5.744868   6.499920   6.773952
    38  H    5.130111   5.851796   6.157878   6.760358   6.496016
    39  H    4.909867   5.049710   5.292138   5.140275   4.151694
    40  H    7.473235   8.970539   8.773717   8.925339   7.316249
    41  H    8.113109   8.981740   9.064579   9.079727   7.569483
    42  O    7.944003   8.679535   8.939546   9.227063   8.236143
    43  H    7.858505   8.493366   8.829351   9.213382   8.452845
    44  H    2.151303   2.455289   2.605051   2.842345   2.841187
    45  H    2.654349   4.513085   4.131722   4.568466   3.839656
    46  H    2.869520   4.043035   4.072666   4.649502   4.386295
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471036   0.000000
    28  N    1.470359   3.908948   0.000000
    29  C    1.520837   4.707149   2.397890   0.000000
    30  O    2.394821   5.721695   2.663970   1.207352   0.000000
    31  H    3.225909   5.840647   4.239189   1.865506   2.278281
    32  H    3.474441   2.418225   4.654640   4.189250   5.391763
    33  O    3.907198   4.783164   2.931121   5.139812   5.318458
    34  O    3.149899   6.267937   2.944548   3.250197   2.893768
    35  Cl   4.248773   6.405509   3.144407   4.123378   3.518631
    36  H    3.733681   6.528912   3.442521   4.084873   3.830136
    37  H    4.421540   4.999609   3.672548   5.720943   5.981224
    38  H    4.252608   5.625574   3.151158   5.285125   5.250474
    39  H    3.453065   6.689849   3.591011   3.252616   2.888732
    40  H    6.256808   8.688257   5.034284   6.125867   5.220231
    41  H    6.626921   9.589769   5.740663   6.407877   5.431242
    42  O    6.625936   8.961554   5.530921   6.962493   6.303784
    43  H    6.640794   8.681095   5.536405   7.176941   6.660822
    44  H    1.088014   3.859052   2.062020   2.079897   2.832850
    45  H    2.051246   3.768318   1.009524   2.801600   3.057700
    46  H    2.057537   3.771293   1.015742   3.269395   3.574713
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.651977   0.000000
    33  O    6.995528   6.212351   0.000000
    34  O    4.685281   6.299643   3.867964   0.000000
    35  Cl   5.393864   7.285796   4.903722   4.585907   0.000000
    36  H    5.555811   6.691831   3.586779   0.953870   5.203326
    37  H    7.539931   6.377892   0.952302   4.257446   5.842762
    38  H    7.134975   6.916048   0.957144   3.526449   4.663804
    39  H    4.366327   6.374997   4.746099   0.954070   5.197816
    40  H    7.395228   9.613178   5.659547   5.078216   2.795505
    41  H    7.578071  10.072938   5.985326   4.084980   4.915150
    42  O    8.520003   9.872860   4.552913   4.266236   5.383071
    43  H    8.832675   9.721009   4.055895   4.454147   5.756246
    44  H    3.632154   3.643351   3.765802   2.664423   4.988951
    45  H    4.484655   4.787779   3.367511   3.872306   2.706595
    46  H    5.122169   4.838760   1.957873   3.080659   3.745700
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.805684   0.000000
    38  H    3.176919   1.529895   0.000000
    39  H    1.537026   5.067326   4.451572   0.000000
    40  H    5.409671   6.484785   4.980294   5.710847   0.000000
    41  H    4.144380   6.525134   5.123375   4.457176   3.015247
    42  O    3.884591   4.914163   3.596566   4.958405   3.715117
    43  H    3.928320   4.289106   3.116409   5.209805   4.371159
    44  H    3.089994   4.088894   4.084241   2.876671   6.638921
    45  H    4.394602   4.186514   3.642761   4.511201   4.986778
    46  H    3.297348   2.673990   2.336058   3.845300   5.300201
                   41         42         43         44         45
    41  H    0.000000
    42  O    2.449500   0.000000
    43  H    3.381974   0.960500   0.000000
    44  H    6.541897   6.421621   6.377132   0.000000
    45  H    6.205929   6.023142   6.045017   2.900599   0.000000
    46  H    5.876057   5.237005   5.073658   2.272685   1.627187
                   46
    46  H    0.000000
 Stoichiometry    C10H26ClCuN2O6(1+,2)
 Framework group  C1[X(C10H26ClCuN2O6)]
 Deg. of freedom   132
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.75D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.015876   -0.137775   -0.746539
      2          6           0       -3.888422   -0.557863    0.461130
      3          6           0       -4.921223    0.491754    0.855620
      4          1           0       -4.466894    1.411519    1.206757
      5          1           0       -5.530459    0.100108    1.663156
      6          1           0       -5.580296    0.733957    0.026852
      7          6           0       -4.586073   -1.881371    0.156207
      8          1           0       -3.900206   -2.679304   -0.110820
      9          1           0       -5.293261   -1.762484   -0.660532
     10          1           0       -5.135170   -2.213137    1.030893
     11          6           0       -2.513945    1.281980   -0.619376
     12          8           0       -1.426600    1.561985   -0.170489
     13          7           0       -1.841859   -1.025818   -0.879978
     14          1           0       -2.041633   -1.916870   -0.454085
     15          1           0       -1.668750   -1.211862   -1.856060
     16         29           0       -0.104174   -0.335951   -0.073829
     17          1           0        4.312447   -0.569730    1.285664
     18          1           0        3.414289    1.562745    2.154697
     19          1           0        3.943535    2.399015    0.699438
     20          6           0        4.147167    1.556176    1.355832
     21          6           0        4.169207    0.243164    0.576513
     22          1           0        5.249586    1.101105   -1.085201
     23          6           0        5.345195    0.262910   -0.398511
     24          1           0        5.421248   -0.646244   -0.978763
     25          8           0        3.641340   -2.149888   -0.825362
     26          6           0        2.834089    0.004948   -0.162640
     27          1           0        5.119394    1.719370    1.808714
     28          7           0        1.637330    0.449295    0.566934
     29          6           0        2.573616   -1.431537   -0.588795
     30          8           0        1.458033   -1.871634   -0.728396
     31          1           0        3.382548   -3.026774   -1.118853
     32          1           0        6.272897    0.390298    0.150158
     33          8           0        0.770753    3.249180    0.532915
     34          8           0        0.389010    0.441386   -2.099899
     35         17           0       -0.570972   -1.210210    2.069179
     36          1           0        0.164505    1.310289   -2.423121
     37          1           0        1.043258    4.040397    0.078386
     38          1           0       -0.111858    3.047631    0.222268
     39          1           0        0.667635   -0.077825   -2.850257
     40          1           0       -3.209014   -0.701610    1.296580
     41          1           0       -3.622175   -0.183493   -1.644945
     42          8           0       -3.362855    2.177525   -1.046283
     43          1           0       -3.012500    3.062461   -0.917055
     44          1           0        2.853219    0.566519   -1.094330
     45          1           0        1.695173    0.170108    1.535359
     46          1           0        1.571896    1.462856    0.554878
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4675319      0.1589153      0.1442719
 Leave Link  202 at Sat Jun 12 15:48:54 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37225-102.73987 -39.74530 -34.83387 -34.80997
 Alpha  occ. eigenvalues --  -34.79178 -19.76515 -19.75938 -19.72710 -19.71965
 Alpha  occ. eigenvalues --  -19.70977 -19.69092 -14.85382 -14.83999 -10.77107
 Alpha  occ. eigenvalues --  -10.76411 -10.66232 -10.65689 -10.60963 -10.60397
 Alpha  occ. eigenvalues --  -10.57774 -10.57520 -10.57385 -10.56900  -9.81662
 Alpha  occ. eigenvalues --   -7.46700  -7.46417  -7.46411  -4.77419  -3.24328
 Alpha  occ. eigenvalues --   -3.19618  -3.16058  -1.31059  -1.30433  -1.21304
 Alpha  occ. eigenvalues --   -1.20516  -1.19953  -1.16457  -1.08223  -1.07314
 Alpha  occ. eigenvalues --   -0.93877  -0.93084  -0.86024  -0.85637  -0.85026
 Alpha  occ. eigenvalues --   -0.80025  -0.79328  -0.74950  -0.74189  -0.69149
 Alpha  occ. eigenvalues --   -0.68989  -0.66822  -0.66088  -0.65043  -0.63872
 Alpha  occ. eigenvalues --   -0.63433  -0.62124  -0.62006  -0.61732  -0.59357
 Alpha  occ. eigenvalues --   -0.58883  -0.57901  -0.57004  -0.56851  -0.55790
 Alpha  occ. eigenvalues --   -0.54864  -0.54217  -0.53446  -0.53006  -0.52588
 Alpha  occ. eigenvalues --   -0.52098  -0.51741  -0.51023  -0.50332  -0.49240
 Alpha  occ. eigenvalues --   -0.47671  -0.47362  -0.47174  -0.46150  -0.45940
 Alpha  occ. eigenvalues --   -0.45449  -0.44706  -0.44079  -0.43227  -0.42695
 Alpha  occ. eigenvalues --   -0.42442  -0.41901  -0.41164  -0.40954  -0.40850
 Alpha  occ. eigenvalues --   -0.40776  -0.40164  -0.39256  -0.38222  -0.33988
 Alpha  occ. eigenvalues --   -0.33799  -0.33486
 Alpha virt. eigenvalues --   -0.00617   0.00993   0.01235   0.01348   0.01666
 Alpha virt. eigenvalues --    0.02210   0.02651   0.02766   0.03283   0.03790
 Alpha virt. eigenvalues --    0.04402   0.04512   0.05018   0.05344   0.05628
 Alpha virt. eigenvalues --    0.05719   0.06150   0.06667   0.06925   0.07258
 Alpha virt. eigenvalues --    0.07450   0.08188   0.08566   0.09080   0.09243
 Alpha virt. eigenvalues --    0.09589   0.09839   0.10160   0.10616   0.10915
 Alpha virt. eigenvalues --    0.11155   0.11375   0.11608   0.11985   0.12742
 Alpha virt. eigenvalues --    0.12794   0.13251   0.13671   0.13950   0.14078
 Alpha virt. eigenvalues --    0.14298   0.14384   0.14706   0.15015   0.15196
 Alpha virt. eigenvalues --    0.15426   0.15656   0.15902   0.15993   0.16161
 Alpha virt. eigenvalues --    0.16274   0.16862   0.17014   0.17129   0.17354
 Alpha virt. eigenvalues --    0.17563   0.17804   0.18109   0.18340   0.18710
 Alpha virt. eigenvalues --    0.18980   0.19331   0.19454   0.19823   0.20041
 Alpha virt. eigenvalues --    0.20299   0.20330   0.20728   0.20889   0.20952
 Alpha virt. eigenvalues --    0.21931   0.22058   0.22114   0.22687   0.22810
 Alpha virt. eigenvalues --    0.22878   0.23416   0.23857   0.24021   0.24581
 Alpha virt. eigenvalues --    0.24932   0.25196   0.25594   0.25759   0.25951
 Alpha virt. eigenvalues --    0.26412   0.26671   0.27094   0.27221   0.27602
 Alpha virt. eigenvalues --    0.28001   0.28244   0.28299   0.28543   0.29071
 Alpha virt. eigenvalues --    0.29328   0.29428   0.29851   0.30460   0.30713
 Alpha virt. eigenvalues --    0.31021   0.31195   0.31659   0.32306   0.32541
 Alpha virt. eigenvalues --    0.32720   0.33507   0.33582   0.34034   0.34194
 Alpha virt. eigenvalues --    0.34414   0.34788   0.35078   0.35522   0.35773
 Alpha virt. eigenvalues --    0.35936   0.36358   0.36565   0.37019   0.37230
 Alpha virt. eigenvalues --    0.37638   0.38003   0.38202   0.39000   0.39278
 Alpha virt. eigenvalues --    0.39656   0.39867   0.40055   0.40596   0.41007
 Alpha virt. eigenvalues --    0.41806   0.42451   0.42673   0.43008   0.43712
 Alpha virt. eigenvalues --    0.44177   0.44365   0.44691   0.45139   0.46004
 Alpha virt. eigenvalues --    0.46636   0.47253   0.48083   0.48779   0.48938
 Alpha virt. eigenvalues --    0.49810   0.50375   0.50951   0.51226   0.51935
 Alpha virt. eigenvalues --    0.52807   0.53039   0.53751   0.54628   0.54774
 Alpha virt. eigenvalues --    0.55136   0.55999   0.56041   0.56706   0.57364
 Alpha virt. eigenvalues --    0.58422   0.59115   0.59245   0.60587   0.61322
 Alpha virt. eigenvalues --    0.61897   0.62681   0.63070   0.63092   0.63640
 Alpha virt. eigenvalues --    0.64153   0.64717   0.65595   0.66042   0.67055
 Alpha virt. eigenvalues --    0.67236   0.68287   0.68876   0.69264   0.70053
 Alpha virt. eigenvalues --    0.71160   0.72021   0.73113   0.73502   0.73980
 Alpha virt. eigenvalues --    0.74274   0.74797   0.75388   0.75734   0.75805
 Alpha virt. eigenvalues --    0.76605   0.76957   0.77249   0.77718   0.78332
 Alpha virt. eigenvalues --    0.78648   0.79105   0.79774   0.80558   0.81643
 Alpha virt. eigenvalues --    0.82053   0.82357   0.82776   0.83193   0.83942
 Alpha virt. eigenvalues --    0.84493   0.85424   0.86259   0.86429   0.86727
 Alpha virt. eigenvalues --    0.87126   0.87953   0.88574   0.89924   0.90643
 Alpha virt. eigenvalues --    0.91729   0.92518   0.95429   0.96779   0.98185
 Alpha virt. eigenvalues --    0.98661   1.00188   1.01362   1.02703   1.04360
 Alpha virt. eigenvalues --    1.05393   1.06034   1.06820   1.08542   1.08910
 Alpha virt. eigenvalues --    1.09943   1.10528   1.11641   1.13655   1.14877
 Alpha virt. eigenvalues --    1.15274   1.15839   1.16624   1.17890   1.18651
 Alpha virt. eigenvalues --    1.18990   1.19392   1.20379   1.22219   1.23121
 Alpha virt. eigenvalues --    1.23641   1.23808   1.24267   1.25660   1.26022
 Alpha virt. eigenvalues --    1.26827   1.27105   1.27993   1.28879   1.29748
 Alpha virt. eigenvalues --    1.30497   1.31311   1.31976   1.32500   1.34376
 Alpha virt. eigenvalues --    1.35722   1.36593   1.37056   1.39189   1.39637
 Alpha virt. eigenvalues --    1.41264   1.41850   1.43298   1.43696   1.47036
 Alpha virt. eigenvalues --    1.48051   1.48442   1.49383   1.50610   1.52011
 Alpha virt. eigenvalues --    1.52766   1.53849   1.54277   1.55222   1.55992
 Alpha virt. eigenvalues --    1.56519   1.56954   1.57330   1.58001   1.59270
 Alpha virt. eigenvalues --    1.60456   1.61307   1.62142   1.62809   1.63710
 Alpha virt. eigenvalues --    1.64008   1.65622   1.66424   1.67853   1.68294
 Alpha virt. eigenvalues --    1.68503   1.68906   1.69247   1.70438   1.70970
 Alpha virt. eigenvalues --    1.71380   1.72057   1.72548   1.73785   1.74604
 Alpha virt. eigenvalues --    1.75284   1.75780   1.77023   1.77720   1.78047
 Alpha virt. eigenvalues --    1.78465   1.78994   1.79441   1.80297   1.81895
 Alpha virt. eigenvalues --    1.82526   1.82925   1.83426   1.84580   1.85602
 Alpha virt. eigenvalues --    1.86327   1.87244   1.88521   1.88865   1.89275
 Alpha virt. eigenvalues --    1.90635   1.90993   1.91588   1.92348   1.92869
 Alpha virt. eigenvalues --    1.95228   1.96482   1.97529   1.98839   1.98997
 Alpha virt. eigenvalues --    1.99428   2.00515   2.01815   2.04325   2.05739
 Alpha virt. eigenvalues --    2.06543   2.08199   2.09032   2.09544   2.10798
 Alpha virt. eigenvalues --    2.11685   2.12186   2.13030   2.15036   2.15331
 Alpha virt. eigenvalues --    2.16018   2.17599   2.18155   2.18422   2.18646
 Alpha virt. eigenvalues --    2.20011   2.21055   2.21896   2.23275   2.24005
 Alpha virt. eigenvalues --    2.25732   2.26896   2.27247   2.28767   2.30364
 Alpha virt. eigenvalues --    2.31503   2.31844   2.33531   2.34792   2.35437
 Alpha virt. eigenvalues --    2.37793   2.39964   2.41061   2.41882   2.42486
 Alpha virt. eigenvalues --    2.43392   2.44755   2.45926   2.46673   2.47194
 Alpha virt. eigenvalues --    2.50434   2.51699   2.52263   2.53044   2.59901
 Alpha virt. eigenvalues --    2.60206   2.61267   2.62153   2.62763   2.64013
 Alpha virt. eigenvalues --    2.64238   2.64388   2.64484   2.64709   2.66070
 Alpha virt. eigenvalues --    2.67013   2.67182   2.67731   2.69184   2.69194
 Alpha virt. eigenvalues --    2.70081   2.71413   2.71957   2.73145   2.74191
 Alpha virt. eigenvalues --    2.74597   2.75236   2.76590   2.76811   2.77797
 Alpha virt. eigenvalues --    2.78506   2.78669   2.80325   2.80898   2.81919
 Alpha virt. eigenvalues --    2.83567   2.85862   2.85973   2.86410   2.89025
 Alpha virt. eigenvalues --    2.89467   2.90437   2.90632   2.92744   2.93808
 Alpha virt. eigenvalues --    2.94950   2.96853   2.98358   3.01855   3.02677
 Alpha virt. eigenvalues --    3.03376   3.04687   3.05317   3.06906   3.08568
 Alpha virt. eigenvalues --    3.08958   3.10223   3.12281   3.12639   3.13114
 Alpha virt. eigenvalues --    3.14807   3.16759   3.17394   3.18768   3.19123
 Alpha virt. eigenvalues --    3.20093   3.21555   3.22847   3.25093   3.25807
 Alpha virt. eigenvalues --    3.27615   3.28494   3.28905   3.31093   3.31887
 Alpha virt. eigenvalues --    3.32827   3.34807   3.35505   3.36345   3.37009
 Alpha virt. eigenvalues --    3.39980   3.40758   3.42637   3.44471   3.45689
 Alpha virt. eigenvalues --    3.47869   3.50940   3.52798   3.61046   3.62636
 Alpha virt. eigenvalues --    3.74292   3.75028   3.76580   3.78118   3.83418
 Alpha virt. eigenvalues --    3.86167   3.88786   3.90198   3.94960   3.95221
 Alpha virt. eigenvalues --    3.95230   3.95842   3.97514   3.98644   4.00267
 Alpha virt. eigenvalues --    4.00948   4.01096   4.01699   4.02375   4.03647
 Alpha virt. eigenvalues --    4.05825   4.07916   4.08571   4.09553   4.09787
 Alpha virt. eigenvalues --    4.10889   4.14863   4.16499   4.18331   4.23955
 Alpha virt. eigenvalues --    4.25494   4.28130   4.31344   4.34918   4.42518
 Alpha virt. eigenvalues --    4.44410   4.46106   4.47529   4.50748   4.52885
 Alpha virt. eigenvalues --    4.91276   4.92346   4.98960   5.00930   5.20328
 Alpha virt. eigenvalues --    5.23067   5.24524   5.28003   5.29828   5.32158
 Alpha virt. eigenvalues --    5.47640   5.49024   5.61593   5.62320   5.66686
 Alpha virt. eigenvalues --    5.69277   5.85779   5.86595   5.88017   5.92359
 Alpha virt. eigenvalues --    6.13092   6.14122   7.65618   7.68613   7.72342
 Alpha virt. eigenvalues --    7.81821   7.82805  10.12054  10.18286  10.23270
 Alpha virt. eigenvalues --   10.32881  24.22577  24.23669  24.27124  24.27477
 Alpha virt. eigenvalues --   24.28775  24.29576  24.41789  24.42453  24.42862
 Alpha virt. eigenvalues --   24.43183  26.36379  26.66942  26.89742  33.03704
 Alpha virt. eigenvalues --   36.11375  36.15597  43.76136  43.79382  43.87102
 Alpha virt. eigenvalues --   50.49276  50.49582  50.53774  50.55655  50.63411
 Alpha virt. eigenvalues --   50.63839 185.56214 217.18118 982.35325
  Beta  occ. eigenvalues -- -325.37218-102.73920 -39.71593 -34.79153 -34.78496
  Beta  occ. eigenvalues --  -34.78123 -19.76515 -19.75938 -19.72621 -19.71949
  Beta  occ. eigenvalues --  -19.70961 -19.69093 -14.85191 -14.83784 -10.77104
  Beta  occ. eigenvalues --  -10.76409 -10.66238 -10.65695 -10.60963 -10.60389
  Beta  occ. eigenvalues --  -10.57774 -10.57520 -10.57384 -10.56899  -9.81595
  Beta  occ. eigenvalues --   -7.46477  -7.46378  -7.46372  -4.70878  -3.13303
  Beta  occ. eigenvalues --   -3.12808  -3.11766  -1.31048  -1.30423  -1.21278
  Beta  occ. eigenvalues --   -1.20476  -1.19817  -1.16458  -1.07921  -1.06977
  Beta  occ. eigenvalues --   -0.93818  -0.93002  -0.85822  -0.85391  -0.84911
  Beta  occ. eigenvalues --   -0.80017  -0.79313  -0.74910  -0.74130  -0.69100
  Beta  occ. eigenvalues --   -0.68955  -0.66715  -0.65815  -0.64891  -0.63362
  Beta  occ. eigenvalues --   -0.62706  -0.61926  -0.61875  -0.59170  -0.58766
  Beta  occ. eigenvalues --   -0.57691  -0.56713  -0.56437  -0.55267  -0.53662
  Beta  occ. eigenvalues --   -0.53267  -0.52883  -0.52463  -0.51886  -0.51249
  Beta  occ. eigenvalues --   -0.50483  -0.50167  -0.49569  -0.48723  -0.47596
  Beta  occ. eigenvalues --   -0.47430  -0.47065  -0.46335  -0.46041  -0.45360
  Beta  occ. eigenvalues --   -0.44921  -0.43981  -0.43162  -0.42739  -0.42350
  Beta  occ. eigenvalues --   -0.41878  -0.41162  -0.41125  -0.40926  -0.40800
  Beta  occ. eigenvalues --   -0.40107  -0.39277  -0.38955  -0.35476  -0.33620
  Beta  occ. eigenvalues --   -0.33301
  Beta virt. eigenvalues --   -0.03569  -0.00477   0.01004   0.01237   0.01358
  Beta virt. eigenvalues --    0.01677   0.02220   0.02660   0.02777   0.03293
  Beta virt. eigenvalues --    0.03848   0.04410   0.04518   0.05026   0.05351
  Beta virt. eigenvalues --    0.05632   0.05724   0.06190   0.06669   0.06977
  Beta virt. eigenvalues --    0.07263   0.07454   0.08197   0.08588   0.09087
  Beta virt. eigenvalues --    0.09247   0.09608   0.09841   0.10175   0.10642
  Beta virt. eigenvalues --    0.10929   0.11173   0.11394   0.11615   0.12010
  Beta virt. eigenvalues --    0.12803   0.12820   0.13261   0.13753   0.13954
  Beta virt. eigenvalues --    0.14111   0.14331   0.14400   0.14713   0.15026
  Beta virt. eigenvalues --    0.15201   0.15434   0.15676   0.15918   0.16032
  Beta virt. eigenvalues --    0.16175   0.16288   0.16886   0.17126   0.17199
  Beta virt. eigenvalues --    0.17432   0.17576   0.17814   0.18126   0.18399
  Beta virt. eigenvalues --    0.18732   0.18993   0.19342   0.19463   0.19883
  Beta virt. eigenvalues --    0.20052   0.20319   0.20336   0.20775   0.20925
  Beta virt. eigenvalues --    0.20977   0.21947   0.22074   0.22181   0.22749
  Beta virt. eigenvalues --    0.22839   0.22926   0.23447   0.23875   0.24046
  Beta virt. eigenvalues --    0.24610   0.24963   0.25236   0.25624   0.25773
  Beta virt. eigenvalues --    0.25974   0.26443   0.26706   0.27120   0.27252
  Beta virt. eigenvalues --    0.27642   0.28039   0.28297   0.28348   0.28591
  Beta virt. eigenvalues --    0.29135   0.29361   0.29451   0.29864   0.30523
  Beta virt. eigenvalues --    0.30734   0.31104   0.31224   0.31688   0.32334
  Beta virt. eigenvalues --    0.32562   0.32749   0.33535   0.33606   0.34074
  Beta virt. eigenvalues --    0.34231   0.34484   0.34836   0.35116   0.35553
  Beta virt. eigenvalues --    0.35793   0.35981   0.36388   0.36582   0.37039
  Beta virt. eigenvalues --    0.37246   0.37681   0.38060   0.38223   0.39031
  Beta virt. eigenvalues --    0.39295   0.39707   0.39888   0.40099   0.40615
  Beta virt. eigenvalues --    0.41045   0.41892   0.42496   0.42737   0.43030
  Beta virt. eigenvalues --    0.43742   0.44218   0.44386   0.44722   0.45183
  Beta virt. eigenvalues --    0.46019   0.46667   0.47291   0.48114   0.48820
  Beta virt. eigenvalues --    0.48971   0.49834   0.50432   0.51007   0.51254
  Beta virt. eigenvalues --    0.51973   0.52815   0.53114   0.53859   0.54709
  Beta virt. eigenvalues --    0.54819   0.55165   0.56048   0.56164   0.56765
  Beta virt. eigenvalues --    0.57482   0.58529   0.59144   0.59286   0.60597
  Beta virt. eigenvalues --    0.61349   0.61944   0.62732   0.63106   0.63141
  Beta virt. eigenvalues --    0.63666   0.64175   0.64736   0.65654   0.66084
  Beta virt. eigenvalues --    0.67084   0.67325   0.68346   0.68905   0.69291
  Beta virt. eigenvalues --    0.70089   0.71202   0.72085   0.73182   0.73519
  Beta virt. eigenvalues --    0.74001   0.74287   0.74841   0.75439   0.75752
  Beta virt. eigenvalues --    0.75845   0.76633   0.76972   0.77314   0.77754
  Beta virt. eigenvalues --    0.78342   0.78667   0.79154   0.79792   0.80617
  Beta virt. eigenvalues --    0.81684   0.82145   0.82399   0.82807   0.83213
  Beta virt. eigenvalues --    0.83980   0.84643   0.85436   0.86286   0.86452
  Beta virt. eigenvalues --    0.86763   0.87167   0.87993   0.88606   0.89950
  Beta virt. eigenvalues --    0.90672   0.91792   0.93202   0.95799   0.96894
  Beta virt. eigenvalues --    0.98384   0.98708   1.00283   1.01511   1.02826
  Beta virt. eigenvalues --    1.04422   1.05620   1.06106   1.06903   1.08627
  Beta virt. eigenvalues --    1.08949   1.10185   1.10674   1.11777   1.13771
  Beta virt. eigenvalues --    1.14954   1.15403   1.15885   1.16658   1.17934
  Beta virt. eigenvalues --    1.18695   1.19113   1.19473   1.20438   1.22321
  Beta virt. eigenvalues --    1.23143   1.23755   1.23890   1.24318   1.25700
  Beta virt. eigenvalues --    1.26061   1.26861   1.27127   1.28043   1.28929
  Beta virt. eigenvalues --    1.29773   1.30530   1.31354   1.32052   1.32546
  Beta virt. eigenvalues --    1.34461   1.35749   1.36638   1.37254   1.39214
  Beta virt. eigenvalues --    1.39686   1.41363   1.41889   1.43405   1.43806
  Beta virt. eigenvalues --    1.47084   1.48091   1.48479   1.49426   1.50633
  Beta virt. eigenvalues --    1.52032   1.52832   1.53882   1.54356   1.55289
  Beta virt. eigenvalues --    1.56017   1.56553   1.56971   1.57340   1.58048
  Beta virt. eigenvalues --    1.59336   1.60518   1.61431   1.62221   1.62844
  Beta virt. eigenvalues --    1.63729   1.64039   1.65686   1.66517   1.67882
  Beta virt. eigenvalues --    1.68314   1.68549   1.68939   1.69460   1.70616
  Beta virt. eigenvalues --    1.71101   1.71394   1.72084   1.72625   1.73824
  Beta virt. eigenvalues --    1.74708   1.75337   1.76018   1.77115   1.77783
  Beta virt. eigenvalues --    1.78216   1.78489   1.79044   1.79469   1.80382
  Beta virt. eigenvalues --    1.82313   1.82575   1.82997   1.83456   1.84636
  Beta virt. eigenvalues --    1.85669   1.86389   1.87300   1.88591   1.88906
  Beta virt. eigenvalues --    1.89554   1.90679   1.91145   1.91634   1.92368
  Beta virt. eigenvalues --    1.92997   1.95281   1.96678   1.97623   1.98890
  Beta virt. eigenvalues --    1.99031   1.99526   2.00604   2.02207   2.04468
  Beta virt. eigenvalues --    2.05897   2.06796   2.08306   2.09150   2.09757
  Beta virt. eigenvalues --    2.10965   2.11850   2.12222   2.13265   2.15155
  Beta virt. eigenvalues --    2.15464   2.16120   2.17768   2.18217   2.18495
  Beta virt. eigenvalues --    2.18710   2.20101   2.21136   2.21968   2.23473
  Beta virt. eigenvalues --    2.24292   2.25818   2.26971   2.27407   2.28978
  Beta virt. eigenvalues --    2.30391   2.31566   2.31994   2.34084   2.35000
  Beta virt. eigenvalues --    2.36286   2.37986   2.40601   2.41174   2.42032
  Beta virt. eigenvalues --    2.42933   2.43858   2.44986   2.46396   2.47455
  Beta virt. eigenvalues --    2.47495   2.50550   2.51889   2.52504   2.53255
  Beta virt. eigenvalues --    2.59957   2.60255   2.61322   2.62225   2.62808
  Beta virt. eigenvalues --    2.64046   2.64276   2.64410   2.64524   2.64735
  Beta virt. eigenvalues --    2.66177   2.67112   2.67278   2.67870   2.69223
  Beta virt. eigenvalues --    2.69354   2.70179   2.71520   2.72052   2.73197
  Beta virt. eigenvalues --    2.74258   2.74636   2.75316   2.76706   2.76934
  Beta virt. eigenvalues --    2.77905   2.78567   2.78732   2.80570   2.80929
  Beta virt. eigenvalues --    2.81956   2.83588   2.85894   2.85997   2.86440
  Beta virt. eigenvalues --    2.89059   2.89547   2.90501   2.90689   2.92779
  Beta virt. eigenvalues --    2.93848   2.94996   2.96956   2.98390   3.01905
  Beta virt. eigenvalues --    3.02724   3.03468   3.04714   3.05369   3.06996
  Beta virt. eigenvalues --    3.08627   3.09095   3.10244   3.12308   3.12662
  Beta virt. eigenvalues --    3.13179   3.14840   3.16809   3.17438   3.18792
  Beta virt. eigenvalues --    3.19153   3.20154   3.21617   3.22977   3.25210
  Beta virt. eigenvalues --    3.25873   3.27658   3.28532   3.28963   3.31138
  Beta virt. eigenvalues --    3.31897   3.32877   3.34822   3.35542   3.36377
  Beta virt. eigenvalues --    3.37025   3.40030   3.40825   3.42761   3.44577
  Beta virt. eigenvalues --    3.45798   3.47874   3.50993   3.52879   3.61073
  Beta virt. eigenvalues --    3.62646   3.74444   3.75074   3.76636   3.78168
  Beta virt. eigenvalues --    3.83453   3.86214   3.88936   3.90251   3.94962
  Beta virt. eigenvalues --    3.95229   3.95236   3.95859   3.97522   3.98687
  Beta virt. eigenvalues --    4.00680   4.01138   4.01415   4.01833   4.02622
  Beta virt. eigenvalues --    4.04173   4.06850   4.08647   4.09865   4.10532
  Beta virt. eigenvalues --    4.12239   4.14403   4.15958   4.17042   4.22948
  Beta virt. eigenvalues --    4.24295   4.25565   4.28549   4.31835   4.36344
  Beta virt. eigenvalues --    4.42637   4.44575   4.46232   4.47558   4.51017
  Beta virt. eigenvalues --    4.53196   4.91387   4.92471   4.99058   5.01038
  Beta virt. eigenvalues --    5.20327   5.23067   5.24526   5.28017   5.29849
  Beta virt. eigenvalues --    5.32213   5.47696   5.49074   5.61597   5.62326
  Beta virt. eigenvalues --    5.66777   5.69378   5.85791   5.86605   5.88059
  Beta virt. eigenvalues --    5.92367   6.13110   6.14149   7.67425   7.70438
  Beta virt. eigenvalues --    7.74128   7.84249   7.93103  10.12339  10.21383
  Beta virt. eigenvalues --   10.25863  10.35982  24.22576  24.23668  24.27124
  Beta virt. eigenvalues --   24.27478  24.28776  24.29577  24.41789  24.42453
  Beta virt. eigenvalues --   24.42863  24.43185  26.36413  26.66976  26.89890
  Beta virt. eigenvalues --   33.06554  36.11542  36.15776  43.78528  43.81506
  Beta virt. eigenvalues --   43.89488  50.49278  50.49587  50.53774  50.55727
  Beta virt. eigenvalues --   50.63425  50.63850 185.57223 217.18168 982.35517
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   30.391046 -10.278910  -0.031161   0.018984  -0.087667   0.091597
     2  C  -10.278910  12.205548  -0.575585  -0.030303  -0.058713   0.042182
     3  C   -0.031161  -0.575585   6.312331   0.388262   0.448472   0.351019
     4  H    0.018984  -0.030303   0.388262   0.571689  -0.023979  -0.040688
     5  H   -0.087667  -0.058713   0.448472  -0.023979   0.527171  -0.031417
     6  H    0.091597   0.042182   0.351019  -0.040688  -0.031417   0.511861
     7  C    0.705820  -0.843428  -0.258066   0.033960   0.001366  -0.024343
     8  H   -0.133080  -0.064740   0.030186  -0.002787   0.003131  -0.005045
     9  H   -0.012211   0.092452  -0.028021  -0.002344  -0.001253   0.012141
    10  H   -0.050941  -0.009455   0.014209   0.003122   0.001579   0.001669
    11  C   -8.670780   2.541387   0.270375  -0.054986   0.045925  -0.067758
    12  O   -0.644603   0.152063   0.012091   0.006955   0.001316  -0.003469
    13  N   -3.636769   1.386355  -0.001380  -0.009452   0.012305  -0.011308
    14  H   -0.263481   0.220514  -0.011593  -0.000333   0.002335  -0.001887
    15  H    0.122150  -0.104712   0.003208   0.000567  -0.000210  -0.000455
    16  Cu  -0.476261   0.225601   0.028841   0.000362  -0.000788  -0.002533
    17  H   -0.001479   0.000532   0.000046   0.000014   0.000003   0.000000
    18  H   -0.004201   0.000936  -0.000202  -0.000130  -0.000005  -0.000009
    19  H    0.001900  -0.000650   0.000117   0.000047   0.000001  -0.000001
    20  C   -0.005708   0.002072  -0.000319  -0.000060   0.000004  -0.000012
    21  C   -0.004813   0.001307   0.000377   0.000269   0.000005   0.000007
    22  H   -0.000448   0.000013  -0.000007  -0.000004   0.000000   0.000000
    23  C    0.003716  -0.000386   0.000020  -0.000014  -0.000002   0.000003
    24  H    0.000180  -0.000047  -0.000003   0.000001   0.000000   0.000000
    25  O   -0.001206   0.000034  -0.000026  -0.000001   0.000000   0.000000
    26  C   -0.158573  -0.012621   0.009177   0.000729  -0.000021  -0.000039
    27  H   -0.000447   0.000102  -0.000030   0.000001   0.000000   0.000000
    28  N   -0.262809   0.021005  -0.009625  -0.000463   0.000217  -0.000126
    29  C    0.048314   0.013305  -0.003263  -0.001233   0.000135   0.000184
    30  O   -0.088663   0.012288  -0.000924  -0.000049   0.000036  -0.000024
    31  H   -0.000739   0.000454  -0.000022  -0.000011   0.000002   0.000001
    32  H    0.000029   0.000010   0.000006   0.000000   0.000000   0.000000
    33  O    0.036101  -0.004585  -0.000297   0.000430  -0.000052  -0.000028
    34  O    0.175925  -0.041360   0.002995   0.000378  -0.000122   0.000225
    35  Cl  -0.310009   0.040852  -0.021799  -0.003471   0.002719  -0.001025
    36  H   -0.061737   0.007011  -0.000970  -0.000660   0.000089  -0.000010
    37  H    0.003271   0.000867  -0.000058  -0.000057  -0.000007   0.000014
    38  H   -0.050591   0.003523  -0.000403  -0.000316   0.000278  -0.000074
    39  H   -0.011500   0.003532  -0.000030   0.000192   0.000011  -0.000038
    40  H   -0.173174   0.671581  -0.162577  -0.021039  -0.014714  -0.002743
    41  H    1.091340  -0.174278  -0.022106  -0.003080  -0.003797   0.008647
    42  O   -0.171010  -0.012410   0.012100  -0.012683   0.004019  -0.005792
    43  H   -0.113350   0.038447   0.000812  -0.002905   0.000472  -0.001604
    44  H   -0.000856   0.001463   0.000434   0.000205   0.000003  -0.000008
    45  H    0.028687  -0.010654   0.002247   0.001031   0.000057   0.000200
    46  H   -0.005770  -0.003114   0.002063   0.000482   0.000045  -0.000068
               7          8          9         10         11         12
     1  C    0.705820  -0.133080  -0.012211  -0.050941  -8.670780  -0.644603
     2  C   -0.843428  -0.064740   0.092452  -0.009455   2.541387   0.152063
     3  C   -0.258066   0.030186  -0.028021   0.014209   0.270375   0.012091
     4  H    0.033960  -0.002787  -0.002344   0.003122  -0.054986   0.006955
     5  H    0.001366   0.003131  -0.001253   0.001579   0.045925   0.001316
     6  H   -0.024343  -0.005045   0.012141   0.001669  -0.067758  -0.003469
     7  C    6.441433   0.424509   0.352214   0.387294  -0.427357   0.017393
     8  H    0.424509   0.615768  -0.050818  -0.021505   0.024262  -0.001058
     9  H    0.352214  -0.050818   0.520523  -0.029811  -0.022581   0.000352
    10  H    0.387294  -0.021505  -0.029811   0.528134   0.009114   0.000777
    11  C   -0.427357   0.024262  -0.022581   0.009114  10.324020   0.479406
    12  O    0.017393  -0.001058   0.000352   0.000777   0.479406   8.177622
    13  N   -0.043925   0.028206  -0.000097   0.008196   1.018173   0.096518
    14  H   -0.029138  -0.018926   0.002335  -0.000094   0.076066   0.013392
    15  H    0.032277   0.007416   0.001195  -0.001423  -0.047708  -0.008579
    16  Cu   0.041663   0.057172  -0.015115   0.006163  -0.374513   0.120196
    17  H   -0.000068  -0.000035   0.000000   0.000006   0.001094   0.000270
    18  H   -0.000201  -0.000051   0.000014  -0.000020   0.002832  -0.000264
    19  H   -0.000009  -0.000014   0.000000   0.000001   0.000524   0.000619
    20  C    0.000092  -0.000054   0.000022  -0.000011  -0.007101  -0.004715
    21  C    0.000624   0.000217  -0.000075   0.000064   0.008429   0.011827
    22  H   -0.000006   0.000002   0.000000   0.000000   0.000351   0.000064
    23  C    0.000019  -0.000035  -0.000002   0.000004  -0.002338   0.000586
    24  H    0.000010  -0.000004   0.000000   0.000000  -0.000186  -0.000023
    25  O    0.000014  -0.000065   0.000003  -0.000001   0.000679   0.000152
    26  C   -0.007900  -0.003743  -0.000079   0.000216   0.204375   0.007970
    27  H    0.000023   0.000009   0.000000   0.000000  -0.000483  -0.000125
    28  N    0.009892   0.004717  -0.000732   0.000222   0.069732  -0.007002
    29  C    0.004813   0.002718  -0.000375   0.000268  -0.119520  -0.012544
    30  O    0.000221   0.000634  -0.000080   0.000010   0.037370   0.005837
    31  H   -0.000063   0.000057  -0.000008   0.000003   0.000083   0.000034
    32  H   -0.000004  -0.000003   0.000000   0.000000   0.000093   0.000021
    33  O    0.000431   0.000071  -0.000013   0.000005  -0.030917   0.006859
    34  O    0.000715   0.001404  -0.000161  -0.000030  -0.045425  -0.041357
    35  Cl   0.006671  -0.018004   0.000961  -0.001814   0.295580  -0.009242
    36  H   -0.000181   0.000061   0.000014  -0.000020   0.036776   0.009005
    37  H   -0.000033   0.000009  -0.000004   0.000004  -0.004523  -0.003076
    38  H    0.000968   0.000002   0.000096  -0.000053   0.006553   0.018128
    39  H   -0.000894  -0.000597   0.000044   0.000018   0.006642   0.002845
    40  H   -0.162728  -0.009986   0.013985  -0.021082   0.054729  -0.012781
    41  H   -0.090997  -0.010251   0.001827   0.001059  -0.293538  -0.026476
    42  O   -0.006194  -0.000601   0.000858   0.000491   0.482724  -0.094793
    43  H   -0.006660   0.000062  -0.000557   0.000004   0.074388  -0.007867
    44  H   -0.000077  -0.000049  -0.000004   0.000029   0.002140   0.000119
    45  H    0.003160   0.001882  -0.000350   0.000300  -0.024438   0.004857
    46  H   -0.002993  -0.000474  -0.000179   0.000049   0.062723  -0.009210
              13         14         15         16         17         18
     1  C   -3.636769  -0.263481   0.122150  -0.476261  -0.001479  -0.004201
     2  C    1.386355   0.220514  -0.104712   0.225601   0.000532   0.000936
     3  C   -0.001380  -0.011593   0.003208   0.028841   0.000046  -0.000202
     4  H   -0.009452  -0.000333   0.000567   0.000362   0.000014  -0.000130
     5  H    0.012305   0.002335  -0.000210  -0.000788   0.000003  -0.000005
     6  H   -0.011308  -0.001887  -0.000455  -0.002533   0.000000  -0.000009
     7  C   -0.043925  -0.029138   0.032277   0.041663  -0.000068  -0.000201
     8  H    0.028206  -0.018926   0.007416   0.057172  -0.000035  -0.000051
     9  H   -0.000097   0.002335   0.001195  -0.015115   0.000000   0.000014
    10  H    0.008196  -0.000094  -0.001423   0.006163   0.000006  -0.000020
    11  C    1.018173   0.076066  -0.047708  -0.374513   0.001094   0.002832
    12  O    0.096518   0.013392  -0.008579   0.120196   0.000270  -0.000264
    13  N    7.594254   0.355987   0.304467  -0.054863   0.000387   0.002964
    14  H    0.355987   0.499355  -0.062829  -0.071112   0.000300   0.000740
    15  H    0.304467  -0.062829   0.373637   0.056141  -0.000172  -0.000145
    16  Cu  -0.054863  -0.071112   0.056141  32.699489   0.007738   0.048761
    17  H    0.000387   0.000300  -0.000172   0.007738   0.516003  -0.010519
    18  H    0.002964   0.000740  -0.000145   0.048761  -0.010519   0.595675
    19  H   -0.000531   0.000033  -0.000029  -0.003740   0.013940  -0.050993
    20  C    0.004069   0.000896  -0.000347   0.174916  -0.119131   0.416599
    21  C    0.001776  -0.001041   0.002879  -0.480160   0.732032  -0.045458
    22  H    0.000069  -0.000021  -0.000021  -0.002099   0.013230  -0.004416
    23  C   -0.000188   0.001100  -0.000681  -0.059613  -0.169222   0.023817
    24  H   -0.000034   0.000049  -0.000025  -0.012468  -0.010785  -0.003870
    25  O    0.000514   0.001019  -0.000165  -0.039120  -0.013727   0.001037
    26  C   -0.033666   0.025037  -0.020097  -0.127913  -0.078427  -0.047329
    27  H    0.000023  -0.000103   0.000064  -0.006603  -0.015722  -0.030472
    28  N   -0.063284  -0.024244   0.013984  -1.078918  -0.022472   0.002790
    29  C   -0.070301  -0.011530   0.009355  -0.397943  -0.102812   0.003385
    30  O   -0.009598  -0.004984  -0.000098   0.128348  -0.000211  -0.000015
    31  H   -0.000639  -0.000227   0.000098   0.013362   0.001796   0.000313
    32  H    0.000042   0.000056  -0.000018   0.002792  -0.009270   0.006000
    33  O   -0.005259  -0.000702   0.000041  -0.033887  -0.000137   0.002685
    34  O   -0.142299  -0.011492   0.010258   0.087614  -0.000104   0.000480
    35  Cl   0.047739   0.103377  -0.014368  -0.954812   0.000683  -0.009561
    36  H    0.015641   0.001061  -0.001038  -0.020496  -0.000122  -0.000198
    37  H   -0.000089  -0.000030  -0.000144   0.012501  -0.000274   0.000455
    38  H    0.001948  -0.000589   0.001722   0.023185   0.000351  -0.003876
    39  H    0.011275   0.004375  -0.005900   0.012195   0.000180   0.000155
    40  H    0.061807   0.000959   0.003097  -0.028916  -0.000187   0.002103
    41  H   -0.213385   0.008484  -0.010223  -0.045822   0.000011  -0.000071
    42  O    0.000478   0.001995  -0.002118  -0.012202   0.000003  -0.000034
    43  H    0.004821   0.000836  -0.001683  -0.003880   0.000011   0.000083
    44  H   -0.001138  -0.000340   0.001646   0.066354   0.017757   0.000199
    45  H   -0.027917  -0.015589   0.004500  -0.032604  -0.001656  -0.055542
    46  H    0.008784   0.005863  -0.002109  -0.174254   0.006348  -0.001097
              19         20         21         22         23         24
     1  C    0.001900  -0.005708  -0.004813  -0.000448   0.003716   0.000180
     2  C   -0.000650   0.002072   0.001307   0.000013  -0.000386  -0.000047
     3  C    0.000117  -0.000319   0.000377  -0.000007   0.000020  -0.000003
     4  H    0.000047  -0.000060   0.000269  -0.000004  -0.000014   0.000001
     5  H    0.000001   0.000004   0.000005   0.000000  -0.000002   0.000000
     6  H   -0.000001  -0.000012   0.000007   0.000000   0.000003   0.000000
     7  C   -0.000009   0.000092   0.000624  -0.000006   0.000019   0.000010
     8  H   -0.000014  -0.000054   0.000217   0.000002  -0.000035  -0.000004
     9  H    0.000000   0.000022  -0.000075   0.000000  -0.000002   0.000000
    10  H    0.000001  -0.000011   0.000064   0.000000   0.000004   0.000000
    11  C    0.000524  -0.007101   0.008429   0.000351  -0.002338  -0.000186
    12  O    0.000619  -0.004715   0.011827   0.000064   0.000586  -0.000023
    13  N   -0.000531   0.004069   0.001776   0.000069  -0.000188  -0.000034
    14  H    0.000033   0.000896  -0.001041  -0.000021   0.001100   0.000049
    15  H   -0.000029  -0.000347   0.002879  -0.000021  -0.000681  -0.000025
    16  Cu  -0.003740   0.174916  -0.480160  -0.002099  -0.059613  -0.012468
    17  H    0.013940  -0.119131   0.732032   0.013230  -0.169222  -0.010785
    18  H   -0.050993   0.416599  -0.045458  -0.004416   0.023817  -0.003870
    19  H    0.539358   0.321927   0.168350   0.011035  -0.062560  -0.003152
    20  C    0.321927   6.631735  -1.936504  -0.045201  -0.072880   0.051363
    21  C    0.168350  -1.936504  11.919211   0.212600  -0.471352  -0.155342
    22  H    0.011035  -0.045201   0.212600   0.526624   0.324864  -0.045512
    23  C   -0.062560  -0.072880  -0.471352   0.324864   6.238905   0.429218
    24  H   -0.003152   0.051363  -0.155342  -0.045512   0.429218   0.550974
    25  O    0.000002   0.034478  -0.069961   0.000509  -0.012138   0.002764
    26  C   -0.034357   1.260517  -4.366871  -0.114312  -0.458394   0.085942
    27  H   -0.036061   0.447766  -0.126700   0.001412   0.019047   0.004515
    28  N   -0.019205  -0.150216  -0.012574  -0.001831   0.136208   0.006786
    29  C   -0.048219  -0.141850  -0.122327  -0.022426   0.517691  -0.020461
    30  O   -0.000067   0.018488  -0.043303   0.001571  -0.035044   0.000626
    31  H   -0.000509  -0.011147  -0.006572   0.000507   0.014219  -0.007805
    32  H    0.001148  -0.004126  -0.093017  -0.025619   0.403991  -0.022369
    33  O    0.007881  -0.034749   0.013989   0.000184   0.003699   0.000108
    34  O   -0.001030  -0.005032   0.019150  -0.000070   0.002314   0.000085
    35  Cl   0.001919  -0.012303   0.015201   0.000054   0.005751   0.001025
    36  H   -0.000009   0.000191  -0.004109  -0.000170   0.000373   0.000293
    37  H   -0.003846   0.006569  -0.005536  -0.000076   0.001266   0.000046
    38  H    0.000876   0.004809  -0.002680   0.000046  -0.003238  -0.000010
    39  H    0.000111   0.001115   0.001580   0.000502  -0.001261  -0.000038
    40  H   -0.000357   0.001108  -0.002686   0.000049  -0.000209  -0.000033
    41  H    0.000081  -0.000504   0.000360   0.000000   0.000100   0.000003
    42  O    0.000020   0.000033  -0.000010   0.000000   0.000005   0.000003
    43  H    0.000060  -0.000139  -0.000160   0.000009  -0.000046   0.000005
    44  H    0.007246  -0.041004   0.129924   0.009020  -0.105176  -0.008065
    45  H    0.010669  -0.014461   0.086225  -0.001662  -0.047639   0.003508
    46  H    0.007829  -0.043692   0.150963   0.003725   0.019026  -0.001196
              25         26         27         28         29         30
     1  C   -0.001206  -0.158573  -0.000447  -0.262809   0.048314  -0.088663
     2  C    0.000034  -0.012621   0.000102   0.021005   0.013305   0.012288
     3  C   -0.000026   0.009177  -0.000030  -0.009625  -0.003263  -0.000924
     4  H   -0.000001   0.000729   0.000001  -0.000463  -0.001233  -0.000049
     5  H    0.000000  -0.000021   0.000000   0.000217   0.000135   0.000036
     6  H    0.000000  -0.000039   0.000000  -0.000126   0.000184  -0.000024
     7  C    0.000014  -0.007900   0.000023   0.009892   0.004813   0.000221
     8  H   -0.000065  -0.003743   0.000009   0.004717   0.002718   0.000634
     9  H    0.000003  -0.000079   0.000000  -0.000732  -0.000375  -0.000080
    10  H   -0.000001   0.000216   0.000000   0.000222   0.000268   0.000010
    11  C    0.000679   0.204375  -0.000483   0.069732  -0.119520   0.037370
    12  O    0.000152   0.007970  -0.000125  -0.007002  -0.012544   0.005837
    13  N    0.000514  -0.033666   0.000023  -0.063284  -0.070301  -0.009598
    14  H    0.001019   0.025037  -0.000103  -0.024244  -0.011530  -0.004984
    15  H   -0.000165  -0.020097   0.000064   0.013984   0.009355  -0.000098
    16  Cu  -0.039120  -0.127913  -0.006603  -1.078918  -0.397943   0.128348
    17  H   -0.013727  -0.078427  -0.015722  -0.022472  -0.102812  -0.000211
    18  H    0.001037  -0.047329  -0.030472   0.002790   0.003385  -0.000015
    19  H    0.000002  -0.034357  -0.036061  -0.019205  -0.048219  -0.000067
    20  C    0.034478   1.260517   0.447766  -0.150216  -0.141850   0.018488
    21  C   -0.069961  -4.366871  -0.126700  -0.012574  -0.122327  -0.043303
    22  H    0.000509  -0.114312   0.001412  -0.001831  -0.022426   0.001571
    23  C   -0.012138  -0.458394   0.019047   0.136208   0.517691  -0.035044
    24  H    0.002764   0.085942   0.004515   0.006786  -0.020461   0.000626
    25  O    7.819787   0.156998   0.000143  -0.012299   0.169475  -0.070029
    26  C    0.156998  15.956062   0.013173  -2.054339  -3.895508   0.049956
    27  H    0.000143   0.013173   0.535087   0.023017   0.011492   0.000466
    28  N   -0.012299  -2.054339   0.023017   8.651930   0.939877   0.037022
    29  C    0.169475  -3.895508   0.011492   0.939877   8.615576   0.227875
    30  O   -0.070029   0.049956   0.000466   0.037022   0.227875   8.011704
    31  H    0.228316  -0.103148  -0.000272   0.004934   0.103389  -0.009873
    32  H   -0.002245   0.073670  -0.004068  -0.017541  -0.010057  -0.000937
    33  O    0.000048  -0.082309  -0.002135   0.129557   0.029495  -0.000060
    34  O   -0.001617   0.058996  -0.000151  -0.091253   0.043145  -0.016169
    35  Cl   0.004184   0.096444  -0.000465   0.105191   0.078047  -0.007323
    36  H   -0.000116   0.013610   0.000151   0.026855  -0.011911   0.003103
    37  H   -0.000031  -0.008057   0.000260  -0.000081   0.004460  -0.000166
    38  H    0.000036   0.012787   0.000970  -0.020104  -0.008145   0.001020
    39  H   -0.000030   0.029652  -0.000016  -0.010872  -0.030407  -0.001035
    40  H    0.000116  -0.013251  -0.000023  -0.000876  -0.005578   0.001349
    41  H   -0.000008   0.001106  -0.000027  -0.003971  -0.000716  -0.001702
    42  O   -0.000001   0.001045   0.000002  -0.000363  -0.000260   0.000114
    43  H   -0.000003   0.003092  -0.000021   0.001138  -0.001413   0.000172
    44  H   -0.008171   0.284655  -0.005976  -0.037218  -0.027707  -0.002291
    45  H   -0.008789   0.078829   0.005788   0.229055  -0.009582  -0.002185
    46  H    0.003630   0.139968  -0.006938   0.097442  -0.122715  -0.000220
              31         32         33         34         35         36
     1  C   -0.000739   0.000029   0.036101   0.175925  -0.310009  -0.061737
     2  C    0.000454   0.000010  -0.004585  -0.041360   0.040852   0.007011
     3  C   -0.000022   0.000006  -0.000297   0.002995  -0.021799  -0.000970
     4  H   -0.000011   0.000000   0.000430   0.000378  -0.003471  -0.000660
     5  H    0.000002   0.000000  -0.000052  -0.000122   0.002719   0.000089
     6  H    0.000001   0.000000  -0.000028   0.000225  -0.001025  -0.000010
     7  C   -0.000063  -0.000004   0.000431   0.000715   0.006671  -0.000181
     8  H    0.000057  -0.000003   0.000071   0.001404  -0.018004   0.000061
     9  H   -0.000008   0.000000  -0.000013  -0.000161   0.000961   0.000014
    10  H    0.000003   0.000000   0.000005  -0.000030  -0.001814  -0.000020
    11  C    0.000083   0.000093  -0.030917  -0.045425   0.295580   0.036776
    12  O    0.000034   0.000021   0.006859  -0.041357  -0.009242   0.009005
    13  N   -0.000639   0.000042  -0.005259  -0.142299   0.047739   0.015641
    14  H   -0.000227   0.000056  -0.000702  -0.011492   0.103377   0.001061
    15  H    0.000098  -0.000018   0.000041   0.010258  -0.014368  -0.001038
    16  Cu   0.013362   0.002792  -0.033887   0.087614  -0.954812  -0.020496
    17  H    0.001796  -0.009270  -0.000137  -0.000104   0.000683  -0.000122
    18  H    0.000313   0.006000   0.002685   0.000480  -0.009561  -0.000198
    19  H   -0.000509   0.001148   0.007881  -0.001030   0.001919  -0.000009
    20  C   -0.011147  -0.004126  -0.034749  -0.005032  -0.012303   0.000191
    21  C   -0.006572  -0.093017   0.013989   0.019150   0.015201  -0.004109
    22  H    0.000507  -0.025619   0.000184  -0.000070   0.000054  -0.000170
    23  C    0.014219   0.403991   0.003699   0.002314   0.005751   0.000373
    24  H   -0.007805  -0.022369   0.000108   0.000085   0.001025   0.000293
    25  O    0.228316  -0.002245   0.000048  -0.001617   0.004184  -0.000116
    26  C   -0.103148   0.073670  -0.082309   0.058996   0.096444   0.013610
    27  H   -0.000272  -0.004068  -0.002135  -0.000151  -0.000465   0.000151
    28  N    0.004934  -0.017541   0.129557  -0.091253   0.105191   0.026855
    29  C    0.103389  -0.010057   0.029495   0.043145   0.078047  -0.011911
    30  O   -0.009873  -0.000937  -0.000060  -0.016169  -0.007323   0.003103
    31  H    0.408881   0.000573   0.000108   0.000062  -0.000347  -0.000095
    32  H    0.000573   0.525986  -0.000042   0.000198  -0.000067  -0.000110
    33  O    0.000108  -0.000042   8.055070   0.003923   0.004165   0.000290
    34  O    0.000062   0.000198   0.003923   7.911883  -0.011897   0.276991
    35  Cl  -0.000347  -0.000067   0.004165  -0.011897  17.984846   0.002848
    36  H   -0.000095  -0.000110   0.000290   0.276991   0.002848   0.387380
    37  H    0.000011   0.000037   0.294648   0.000494  -0.001170  -0.000458
    38  H   -0.000028  -0.000155   0.269029  -0.002493   0.001502   0.000921
    39  H    0.000220   0.000044  -0.001691   0.289454   0.001101  -0.028205
    40  H    0.000015  -0.000004   0.000230  -0.000486   0.051841   0.000161
    41  H    0.000015   0.000002   0.000432   0.001990   0.003083  -0.002026
    42  O   -0.000004   0.000000   0.000594  -0.002147  -0.000021  -0.001185
    43  H   -0.000003   0.000001  -0.000527  -0.000461   0.003149   0.000576
    44  H    0.002879   0.000672   0.000791  -0.003895   0.000924   0.000067
    45  H    0.000116  -0.002192  -0.008448  -0.001536   0.053172   0.001527
    46  H   -0.000421   0.001861  -0.023563   0.018703   0.049821  -0.006373
              37         38         39         40         41         42
     1  C    0.003271  -0.050591  -0.011500  -0.173174   1.091340  -0.171010
     2  C    0.000867   0.003523   0.003532   0.671581  -0.174278  -0.012410
     3  C   -0.000058  -0.000403  -0.000030  -0.162577  -0.022106   0.012100
     4  H   -0.000057  -0.000316   0.000192  -0.021039  -0.003080  -0.012683
     5  H   -0.000007   0.000278   0.000011  -0.014714  -0.003797   0.004019
     6  H    0.000014  -0.000074  -0.000038  -0.002743   0.008647  -0.005792
     7  C   -0.000033   0.000968  -0.000894  -0.162728  -0.090997  -0.006194
     8  H    0.000009   0.000002  -0.000597  -0.009986  -0.010251  -0.000601
     9  H   -0.000004   0.000096   0.000044   0.013985   0.001827   0.000858
    10  H    0.000004  -0.000053   0.000018  -0.021082   0.001059   0.000491
    11  C   -0.004523   0.006553   0.006642   0.054729  -0.293538   0.482724
    12  O   -0.003076   0.018128   0.002845  -0.012781  -0.026476  -0.094793
    13  N   -0.000089   0.001948   0.011275   0.061807  -0.213385   0.000478
    14  H   -0.000030  -0.000589   0.004375   0.000959   0.008484   0.001995
    15  H   -0.000144   0.001722  -0.005900   0.003097  -0.010223  -0.002118
    16  Cu   0.012501   0.023185   0.012195  -0.028916  -0.045822  -0.012202
    17  H   -0.000274   0.000351   0.000180  -0.000187   0.000011   0.000003
    18  H    0.000455  -0.003876   0.000155   0.002103  -0.000071  -0.000034
    19  H   -0.003846   0.000876   0.000111  -0.000357   0.000081   0.000020
    20  C    0.006569   0.004809   0.001115   0.001108  -0.000504   0.000033
    21  C   -0.005536  -0.002680   0.001580  -0.002686   0.000360  -0.000010
    22  H   -0.000076   0.000046   0.000502   0.000049   0.000000   0.000000
    23  C    0.001266  -0.003238  -0.001261  -0.000209   0.000100   0.000005
    24  H    0.000046  -0.000010  -0.000038  -0.000033   0.000003   0.000003
    25  O   -0.000031   0.000036  -0.000030   0.000116  -0.000008  -0.000001
    26  C   -0.008057   0.012787   0.029652  -0.013251   0.001106   0.001045
    27  H    0.000260   0.000970  -0.000016  -0.000023  -0.000027   0.000002
    28  N   -0.000081  -0.020104  -0.010872  -0.000876  -0.003971  -0.000363
    29  C    0.004460  -0.008145  -0.030407  -0.005578  -0.000716  -0.000260
    30  O   -0.000166   0.001020  -0.001035   0.001349  -0.001702   0.000114
    31  H    0.000011  -0.000028   0.000220   0.000015   0.000015  -0.000004
    32  H    0.000037  -0.000155   0.000044  -0.000004   0.000002   0.000000
    33  O    0.294648   0.269029  -0.001691   0.000230   0.000432   0.000594
    34  O    0.000494  -0.002493   0.289454  -0.000486   0.001990  -0.002147
    35  Cl  -0.001170   0.001502   0.001101   0.051841   0.003083  -0.000021
    36  H   -0.000458   0.000921  -0.028205   0.000161  -0.002026  -0.001185
    37  H    0.407152  -0.008399  -0.000080   0.000102   0.000079  -0.000111
    38  H   -0.008399   0.396962   0.000571  -0.001545  -0.002272  -0.001751
    39  H   -0.000080   0.000571   0.377645   0.000431   0.001086   0.000346
    40  H    0.000102  -0.001545   0.000431   0.630548   0.003723   0.004473
    41  H    0.000079  -0.002272   0.001086   0.003723   0.459143  -0.017922
    42  O   -0.000111  -0.001751   0.000346   0.004473  -0.017922   7.674446
    43  H    0.000334  -0.008019   0.000165   0.002768   0.004852   0.292947
    44  H   -0.000803   0.002139  -0.003312  -0.000801   0.000024  -0.000164
    45  H   -0.000109   0.012090  -0.002055  -0.020281   0.000255   0.000323
    46  H   -0.001715  -0.012410   0.004165   0.002506   0.003253   0.000027
              43         44         45         46
     1  C   -0.113350  -0.000856   0.028687  -0.005770
     2  C    0.038447   0.001463  -0.010654  -0.003114
     3  C    0.000812   0.000434   0.002247   0.002063
     4  H   -0.002905   0.000205   0.001031   0.000482
     5  H    0.000472   0.000003   0.000057   0.000045
     6  H   -0.001604  -0.000008   0.000200  -0.000068
     7  C   -0.006660  -0.000077   0.003160  -0.002993
     8  H    0.000062  -0.000049   0.001882  -0.000474
     9  H   -0.000557  -0.000004  -0.000350  -0.000179
    10  H    0.000004   0.000029   0.000300   0.000049
    11  C    0.074388   0.002140  -0.024438   0.062723
    12  O   -0.007867   0.000119   0.004857  -0.009210
    13  N    0.004821  -0.001138  -0.027917   0.008784
    14  H    0.000836  -0.000340  -0.015589   0.005863
    15  H   -0.001683   0.001646   0.004500  -0.002109
    16  Cu  -0.003880   0.066354  -0.032604  -0.174254
    17  H    0.000011   0.017757  -0.001656   0.006348
    18  H    0.000083   0.000199  -0.055542  -0.001097
    19  H    0.000060   0.007246   0.010669   0.007829
    20  C   -0.000139  -0.041004  -0.014461  -0.043692
    21  C   -0.000160   0.129924   0.086225   0.150963
    22  H    0.000009   0.009020  -0.001662   0.003725
    23  C   -0.000046  -0.105176  -0.047639   0.019026
    24  H    0.000005  -0.008065   0.003508  -0.001196
    25  O   -0.000003  -0.008171  -0.008789   0.003630
    26  C    0.003092   0.284655   0.078829   0.139968
    27  H   -0.000021  -0.005976   0.005788  -0.006938
    28  N    0.001138  -0.037218   0.229055   0.097442
    29  C   -0.001413  -0.027707  -0.009582  -0.122715
    30  O    0.000172  -0.002291  -0.002185  -0.000220
    31  H   -0.000003   0.002879   0.000116  -0.000421
    32  H    0.000001   0.000672  -0.002192   0.001861
    33  O   -0.000527   0.000791  -0.008448  -0.023563
    34  O   -0.000461  -0.003895  -0.001536   0.018703
    35  Cl   0.003149   0.000924   0.053172   0.049821
    36  H    0.000576   0.000067   0.001527  -0.006373
    37  H    0.000334  -0.000803  -0.000109  -0.001715
    38  H   -0.008019   0.002139   0.012090  -0.012410
    39  H    0.000165  -0.003312  -0.002055   0.004165
    40  H    0.002768  -0.000801  -0.020281   0.002506
    41  H    0.004852   0.000024   0.000255   0.003253
    42  O    0.292947  -0.000164   0.000323   0.000027
    43  H    0.366586  -0.000022  -0.000429   0.002926
    44  H   -0.000022   0.428361   0.014929  -0.020730
    45  H   -0.000429   0.014929   0.607076  -0.073983
    46  H    0.002926  -0.020730  -0.073983   0.509588
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.167192   0.111417  -0.017319  -0.004626   0.002153  -0.002807
     2  C    0.111417  -0.066518   0.010581   0.002221  -0.002058   0.001738
     3  C   -0.017319   0.010581  -0.005269  -0.000840   0.000452  -0.000290
     4  H   -0.004626   0.002221  -0.000840  -0.000169   0.000173  -0.000086
     5  H    0.002153  -0.002058   0.000452   0.000173  -0.000173   0.000128
     6  H   -0.002807   0.001738  -0.000290  -0.000086   0.000128  -0.000116
     7  C   -0.014377   0.006931  -0.000701   0.000012   0.000153  -0.000155
     8  H   -0.003228   0.001633  -0.000076  -0.000024   0.000100  -0.000049
     9  H   -0.000591  -0.000352  -0.000379   0.000011   0.000016   0.000007
    10  H   -0.000337   0.000039  -0.000163  -0.000018   0.000034  -0.000011
    11  C    0.093111  -0.059088   0.012162   0.003243  -0.000866   0.001531
    12  O   -0.008543  -0.000644  -0.000421  -0.000020   0.000061  -0.000038
    13  N    0.046260  -0.034059   0.000737   0.000402  -0.000191   0.000279
    14  H    0.007842  -0.005136   0.000450   0.000136  -0.000072   0.000082
    15  H   -0.009350   0.004276  -0.000396  -0.000043   0.000040  -0.000051
    16  Cu  -0.028922   0.037029  -0.001982  -0.001283   0.000097  -0.000326
    17  H    0.000014  -0.000013  -0.000002   0.000000   0.000000   0.000000
    18  H   -0.000233   0.000001  -0.000014  -0.000001   0.000001   0.000000
    19  H   -0.000010  -0.000002  -0.000001  -0.000001   0.000000   0.000000
    20  C   -0.000147  -0.000007  -0.000012  -0.000005   0.000000   0.000000
    21  C    0.000761   0.000029   0.000047   0.000013   0.000000   0.000001
    22  H    0.000005  -0.000002   0.000000   0.000000   0.000000   0.000000
    23  C   -0.000143   0.000011   0.000002   0.000001   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  O   -0.000119  -0.000012   0.000000   0.000000   0.000000   0.000000
    26  C   -0.007000   0.001212  -0.000267  -0.000046   0.000016  -0.000013
    27  H   -0.000002   0.000002   0.000001   0.000000   0.000000   0.000000
    28  N    0.007093   0.000304   0.000865   0.000140   0.000015   0.000010
    29  C    0.001200  -0.000161   0.000231   0.000038  -0.000001   0.000004
    30  O   -0.001563  -0.000042   0.000029   0.000012   0.000005  -0.000002
    31  H   -0.000010  -0.000013   0.000001   0.000000   0.000000   0.000000
    32  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    33  O   -0.000459   0.000085  -0.000001   0.000000   0.000003  -0.000001
    34  O   -0.014979   0.001719  -0.000164  -0.000006   0.000019  -0.000017
    35  Cl  -0.014464  -0.004913   0.000469   0.000565   0.000221   0.000019
    36  H    0.001287  -0.000150   0.000030   0.000004   0.000000   0.000001
    37  H   -0.000010  -0.000010  -0.000007  -0.000003   0.000000   0.000000
    38  H   -0.000128   0.000007   0.000042   0.000018   0.000001   0.000002
    39  H    0.001182  -0.000225  -0.000004   0.000002  -0.000001   0.000001
    40  H    0.012572  -0.001745   0.000614  -0.000244  -0.000316  -0.000003
    41  H    0.007319   0.000083   0.000664   0.000029  -0.000051   0.000052
    42  O   -0.004040   0.000162  -0.000117   0.000062   0.000037  -0.000022
    43  H    0.002254  -0.001213   0.000280   0.000163  -0.000015   0.000054
    44  H    0.000368  -0.000017  -0.000012  -0.000005  -0.000001   0.000000
    45  H    0.001888  -0.000073   0.000109  -0.000021  -0.000014   0.000003
    46  H    0.000709  -0.000465   0.000164   0.000070   0.000002   0.000005
               7          8          9         10         11         12
     1  C   -0.014377  -0.003228  -0.000591  -0.000337   0.093111  -0.008543
     2  C    0.006931   0.001633  -0.000352   0.000039  -0.059088  -0.000644
     3  C   -0.000701  -0.000076  -0.000379  -0.000163   0.012162  -0.000421
     4  H    0.000012  -0.000024   0.000011  -0.000018   0.003243  -0.000020
     5  H    0.000153   0.000100   0.000016   0.000034  -0.000866   0.000061
     6  H   -0.000155  -0.000049   0.000007  -0.000011   0.001531  -0.000038
     7  C    0.002217  -0.000028   0.000237   0.000045   0.002244   0.000303
     8  H   -0.000028  -0.000333   0.000075  -0.000001   0.001561   0.000021
     9  H    0.000237   0.000075   0.000083  -0.000009   0.000515  -0.000002
    10  H    0.000045  -0.000001  -0.000009   0.000004   0.000488  -0.000015
    11  C    0.002244   0.001561   0.000515   0.000488  -0.050514   0.012837
    12  O    0.000303   0.000021  -0.000002  -0.000015   0.012837   0.007763
    13  N    0.005147   0.001248   0.000360   0.000050  -0.027996  -0.003404
    14  H    0.000070   0.000395   0.000033   0.000057  -0.002455   0.000253
    15  H   -0.000083  -0.000118   0.000011  -0.000021   0.003972   0.000112
    16  Cu  -0.000377  -0.001050  -0.000046  -0.000173  -0.014590  -0.020472
    17  H    0.000000   0.000001   0.000000   0.000000   0.000003  -0.000009
    18  H    0.000000  -0.000001   0.000000   0.000000   0.000333   0.000135
    19  H   -0.000001   0.000000   0.000000   0.000000   0.000019  -0.000018
    20  C    0.000001  -0.000002   0.000000   0.000000   0.000207  -0.000026
    21  C    0.000003   0.000006   0.000001   0.000001  -0.001071  -0.000048
    22  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000006
    23  C   -0.000001   0.000000   0.000000   0.000000   0.000178   0.000080
    24  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000003
    25  O    0.000001   0.000002   0.000000   0.000000   0.000086   0.000012
    26  C   -0.000356  -0.000100  -0.000002  -0.000008   0.009075   0.000737
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000006
    28  N   -0.000073  -0.000021   0.000020   0.000017  -0.006818   0.000404
    29  C    0.000048   0.000063   0.000007   0.000007  -0.002399   0.000564
    30  O   -0.000064  -0.000007   0.000006   0.000000   0.001810   0.000251
    31  H    0.000001   0.000004   0.000000   0.000000  -0.000012   0.000010
    32  H    0.000000   0.000000   0.000000   0.000000   0.000004  -0.000001
    33  O   -0.000004  -0.000002   0.000000   0.000000   0.000559   0.000259
    34  O   -0.000093  -0.000039   0.000005  -0.000004   0.012961   0.003756
    35  Cl  -0.000439   0.000180   0.000144   0.000071   0.020913   0.010030
    36  H   -0.000002   0.000002   0.000000   0.000000  -0.001114  -0.000176
    37  H    0.000002   0.000000   0.000000   0.000000   0.000064   0.000013
    38  H   -0.000009   0.000003   0.000000   0.000001  -0.000050   0.000028
    39  H    0.000001   0.000006  -0.000001   0.000000  -0.000726  -0.000149
    40  H    0.000546  -0.000205  -0.000095  -0.000151  -0.009406  -0.001615
    41  H   -0.000945   0.000010  -0.000051   0.000059  -0.004302   0.000225
    42  O    0.000117   0.000018   0.000009  -0.000006   0.003584  -0.000115
    43  H    0.000018   0.000019   0.000006   0.000008  -0.001741   0.000394
    44  H    0.000003   0.000002  -0.000001   0.000000  -0.000486  -0.000266
    45  H    0.000041   0.000013  -0.000003   0.000000  -0.002566  -0.001113
    46  H   -0.000051   0.000011   0.000004   0.000006  -0.000132   0.001070
              13         14         15         16         17         18
     1  C    0.046260   0.007842  -0.009350  -0.028922   0.000014  -0.000233
     2  C   -0.034059  -0.005136   0.004276   0.037029  -0.000013   0.000001
     3  C    0.000737   0.000450  -0.000396  -0.001982  -0.000002  -0.000014
     4  H    0.000402   0.000136  -0.000043  -0.001283   0.000000  -0.000001
     5  H   -0.000191  -0.000072   0.000040   0.000097   0.000000   0.000001
     6  H    0.000279   0.000082  -0.000051  -0.000326   0.000000   0.000000
     7  C    0.005147   0.000070  -0.000083  -0.000377   0.000000   0.000000
     8  H    0.001248   0.000395  -0.000118  -0.001050   0.000001  -0.000001
     9  H    0.000360   0.000033   0.000011  -0.000046   0.000000   0.000000
    10  H    0.000050   0.000057  -0.000021  -0.000173   0.000000   0.000000
    11  C   -0.027996  -0.002455   0.003972  -0.014590   0.000003   0.000333
    12  O   -0.003404   0.000253   0.000112  -0.020472  -0.000009   0.000135
    13  N    0.076425  -0.004748   0.005240   0.012967  -0.000040  -0.000003
    14  H   -0.004748  -0.003179   0.000650  -0.001798  -0.000009   0.000020
    15  H    0.005240   0.000650  -0.002716  -0.002841  -0.000003  -0.000007
    16  Cu   0.012967  -0.001798  -0.002841   0.987523  -0.001110  -0.004655
    17  H   -0.000040  -0.000009  -0.000003  -0.001110  -0.000292  -0.000099
    18  H   -0.000003   0.000020  -0.000007  -0.004655  -0.000099  -0.000501
    19  H    0.000004   0.000000  -0.000003  -0.000409  -0.000038   0.000097
    20  C    0.000008   0.000006  -0.000026  -0.005370  -0.000403  -0.001728
    21  C    0.000242  -0.000061   0.000080   0.023051   0.000792   0.001644
    22  H   -0.000011   0.000000   0.000002  -0.000226  -0.000013   0.000029
    23  C    0.000083   0.000033   0.000004  -0.001483   0.000441   0.000988
    24  H    0.000003   0.000002   0.000001   0.000009   0.000021   0.000062
    25  O    0.000027   0.000024   0.000021  -0.003662  -0.000108   0.000049
    26  C    0.004022   0.001355  -0.001471  -0.069687  -0.000954  -0.001725
    27  H    0.000002   0.000001   0.000002   0.000324   0.000059   0.000277
    28  N    0.000763   0.000004   0.000334   0.048129   0.001040   0.003249
    29  C   -0.001179  -0.000458   0.000789   0.026308   0.000753   0.000926
    30  O   -0.000253   0.000434  -0.000184  -0.013918   0.000031   0.000074
    31  H   -0.000070  -0.000025   0.000026   0.000041  -0.000004   0.000018
    32  H    0.000003   0.000000  -0.000001  -0.000151  -0.000042  -0.000165
    33  O    0.000149   0.000031  -0.000013  -0.000537   0.000003  -0.000064
    34  O    0.000462   0.000986  -0.000690  -0.040070  -0.000015   0.000036
    35  Cl  -0.009290   0.002571  -0.000168  -0.147843  -0.000007   0.001239
    36  H   -0.000224  -0.000047   0.000071   0.001319   0.000003   0.000011
    37  H   -0.000010  -0.000003   0.000000  -0.000462  -0.000004  -0.000017
    38  H   -0.000131  -0.000003   0.000006  -0.000175  -0.000001   0.000025
    39  H   -0.000585  -0.000077   0.000027   0.002403  -0.000005  -0.000005
    40  H   -0.000906  -0.001004   0.000140   0.013628   0.000010  -0.000034
    41  H   -0.002317  -0.000070  -0.000232  -0.001024   0.000001   0.000004
    42  O    0.000516   0.000030   0.000046  -0.001214   0.000000   0.000002
    43  H   -0.000228  -0.000020   0.000046  -0.000503   0.000000   0.000010
    44  H   -0.000181  -0.000069   0.000016   0.001860  -0.000079  -0.000195
    45  H   -0.000246  -0.000296   0.000096   0.018400  -0.000061  -0.000205
    46  H   -0.000662   0.000055   0.000021  -0.008920   0.000040   0.000814
              19         20         21         22         23         24
     1  C   -0.000010  -0.000147   0.000761   0.000005  -0.000143   0.000000
     2  C   -0.000002  -0.000007   0.000029  -0.000002   0.000011   0.000000
     3  C   -0.000001  -0.000012   0.000047   0.000000   0.000002   0.000000
     4  H   -0.000001  -0.000005   0.000013   0.000000   0.000001   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     7  C   -0.000001   0.000001   0.000003   0.000000  -0.000001   0.000000
     8  H    0.000000  -0.000002   0.000006   0.000000   0.000000   0.000000
     9  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    11  C    0.000019   0.000207  -0.001071   0.000001   0.000178   0.000001
    12  O   -0.000018  -0.000026  -0.000048   0.000006   0.000080   0.000003
    13  N    0.000004   0.000008   0.000242  -0.000011   0.000083   0.000003
    14  H    0.000000   0.000006  -0.000061   0.000000   0.000033   0.000002
    15  H   -0.000003  -0.000026   0.000080   0.000002   0.000004   0.000001
    16  Cu  -0.000409  -0.005370   0.023051  -0.000226  -0.001483   0.000009
    17  H   -0.000038  -0.000403   0.000792  -0.000013   0.000441   0.000021
    18  H    0.000097  -0.001728   0.001644   0.000029   0.000988   0.000062
    19  H   -0.000139   0.000135  -0.000312   0.000030   0.000168  -0.000003
    20  C    0.000135  -0.004218   0.008568  -0.000039   0.001524   0.000160
    21  C   -0.000312   0.008568  -0.000571  -0.000340  -0.007666  -0.000693
    22  H    0.000030  -0.000039  -0.000340  -0.000015   0.000315   0.000032
    23  C    0.000168   0.001524  -0.007666   0.000315   0.001847   0.000165
    24  H   -0.000003   0.000160  -0.000693   0.000032   0.000165  -0.000019
    25  O   -0.000022  -0.000065  -0.000174   0.000028   0.000592   0.000044
    26  C   -0.000125  -0.009256   0.008197   0.000509   0.009097   0.000778
    27  H    0.000014  -0.000104  -0.001026   0.000023   0.000224  -0.000008
    28  N    0.000426   0.006551  -0.023860  -0.000025  -0.000452  -0.000123
    29  C    0.000246   0.003763  -0.004951  -0.000244  -0.005574  -0.000415
    30  O    0.000006  -0.000035   0.000012  -0.000004   0.000033   0.000000
    31  H    0.000000   0.000026  -0.000073  -0.000003  -0.000045  -0.000014
    32  H   -0.000026  -0.000558   0.001447  -0.000017  -0.000095  -0.000024
    33  O    0.000016  -0.000014   0.000148  -0.000001  -0.000022   0.000000
    34  O    0.000005  -0.000248   0.000417   0.000035   0.000338   0.000042
    35  Cl   0.000017  -0.000084  -0.001866   0.000040   0.000908   0.000045
    36  H    0.000002   0.000024  -0.000116  -0.000001  -0.000007  -0.000004
    37  H   -0.000005  -0.000075   0.000143   0.000000   0.000010   0.000001
    38  H   -0.000012  -0.000004  -0.000147   0.000004   0.000026   0.000000
    39  H    0.000001  -0.000037   0.000037  -0.000003   0.000027  -0.000002
    40  H    0.000006   0.000050  -0.000115  -0.000002  -0.000031  -0.000002
    41  H    0.000001   0.000006  -0.000027   0.000000   0.000000   0.000000
    42  O   -0.000001  -0.000003   0.000009   0.000000   0.000001   0.000000
    43  H    0.000000   0.000004  -0.000019   0.000000   0.000004   0.000000
    44  H   -0.000079  -0.000041   0.001469  -0.000057  -0.000518  -0.000031
    45  H   -0.000143   0.001019   0.001428  -0.000041  -0.001180  -0.000085
    46  H    0.000085   0.000661  -0.003361   0.000022   0.000499   0.000023
              25         26         27         28         29         30
     1  C   -0.000119  -0.007000  -0.000002   0.007093   0.001200  -0.001563
     2  C   -0.000012   0.001212   0.000002   0.000304  -0.000161  -0.000042
     3  C    0.000000  -0.000267   0.000001   0.000865   0.000231   0.000029
     4  H    0.000000  -0.000046   0.000000   0.000140   0.000038   0.000012
     5  H    0.000000   0.000016   0.000000   0.000015  -0.000001   0.000005
     6  H    0.000000  -0.000013   0.000000   0.000010   0.000004  -0.000002
     7  C    0.000001  -0.000356   0.000000  -0.000073   0.000048  -0.000064
     8  H    0.000002  -0.000100   0.000000  -0.000021   0.000063  -0.000007
     9  H    0.000000  -0.000002   0.000000   0.000020   0.000007   0.000006
    10  H    0.000000  -0.000008   0.000000   0.000017   0.000007   0.000000
    11  C    0.000086   0.009075  -0.000002  -0.006818  -0.002399   0.001810
    12  O    0.000012   0.000737   0.000006   0.000404   0.000564   0.000251
    13  N    0.000027   0.004022   0.000002   0.000763  -0.001179  -0.000253
    14  H    0.000024   0.001355   0.000001   0.000004  -0.000458   0.000434
    15  H    0.000021  -0.001471   0.000002   0.000334   0.000789  -0.000184
    16  Cu  -0.003662  -0.069687   0.000324   0.048129   0.026308  -0.013918
    17  H   -0.000108  -0.000954   0.000059   0.001040   0.000753   0.000031
    18  H    0.000049  -0.001725   0.000277   0.003249   0.000926   0.000074
    19  H   -0.000022  -0.000125   0.000014   0.000426   0.000246   0.000006
    20  C   -0.000065  -0.009256  -0.000104   0.006551   0.003763  -0.000035
    21  C   -0.000174   0.008197  -0.001026  -0.023860  -0.004951   0.000012
    22  H    0.000028   0.000509   0.000023  -0.000025  -0.000244  -0.000004
    23  C    0.000592   0.009097   0.000224  -0.000452  -0.005574   0.000033
    24  H    0.000044   0.000778  -0.000008  -0.000123  -0.000415   0.000000
    25  O    0.001303  -0.000676   0.000029   0.000757   0.001359  -0.000159
    26  C   -0.000676  -0.017482   0.000603   0.034718   0.015418   0.000637
    27  H    0.000029   0.000603   0.000365  -0.000152  -0.000297  -0.000009
    28  N    0.000757   0.034718  -0.000152   0.048019  -0.023409  -0.004228
    29  C    0.001359   0.015418  -0.000297  -0.023409  -0.016189   0.003497
    30  O   -0.000159   0.000637  -0.000009  -0.004228   0.003497   0.005480
    31  H   -0.000073   0.000141   0.000004  -0.000099  -0.000202   0.000246
    32  H   -0.000007  -0.001285  -0.000022   0.000201   0.000610   0.000006
    33  O    0.000002  -0.000368  -0.000008  -0.000322   0.000082  -0.000004
    34  O    0.000365   0.000896   0.000014  -0.000026   0.002099   0.003225
    35  Cl   0.000845   0.017702   0.000017  -0.007141  -0.002923   0.009261
    36  H    0.000006   0.000052  -0.000003  -0.000668  -0.000177  -0.000039
    37  H    0.000000  -0.000091   0.000005   0.000415   0.000047  -0.000003
    38  H    0.000005   0.000142   0.000006  -0.000017   0.000002   0.000030
    39  H   -0.000041  -0.000511   0.000001   0.000144   0.000230  -0.000257
    40  H   -0.000025  -0.000044  -0.000004  -0.001306  -0.000244  -0.000531
    41  H    0.000000   0.000262   0.000000  -0.000194  -0.000175   0.000040
    42  O    0.000000  -0.000076   0.000000   0.000109   0.000052   0.000001
    43  H    0.000001   0.000119   0.000000  -0.000074  -0.000015   0.000015
    44  H   -0.000354  -0.002564  -0.000005   0.001011   0.001718  -0.000030
    45  H   -0.000318  -0.003035  -0.000117  -0.002946   0.000115  -0.001055
    46  H    0.000097   0.008233  -0.000006  -0.002858  -0.002941   0.000594
              31         32         33         34         35         36
     1  C   -0.000010  -0.000004  -0.000459  -0.014979  -0.014464   0.001287
     2  C   -0.000013   0.000000   0.000085   0.001719  -0.004913  -0.000150
     3  C    0.000001   0.000000  -0.000001  -0.000164   0.000469   0.000030
     4  H    0.000000   0.000000   0.000000  -0.000006   0.000565   0.000004
     5  H    0.000000   0.000000   0.000003   0.000019   0.000221   0.000000
     6  H    0.000000   0.000000  -0.000001  -0.000017   0.000019   0.000001
     7  C    0.000001   0.000000  -0.000004  -0.000093  -0.000439  -0.000002
     8  H    0.000004   0.000000  -0.000002  -0.000039   0.000180   0.000002
     9  H    0.000000   0.000000   0.000000   0.000005   0.000144   0.000000
    10  H    0.000000   0.000000   0.000000  -0.000004   0.000071   0.000000
    11  C   -0.000012   0.000004   0.000559   0.012961   0.020913  -0.001114
    12  O    0.000010  -0.000001   0.000259   0.003756   0.010030  -0.000176
    13  N   -0.000070   0.000003   0.000149   0.000462  -0.009290  -0.000224
    14  H   -0.000025   0.000000   0.000031   0.000986   0.002571  -0.000047
    15  H    0.000026  -0.000001  -0.000013  -0.000690  -0.000168   0.000071
    16  Cu   0.000041  -0.000151  -0.000537  -0.040070  -0.147843   0.001319
    17  H   -0.000004  -0.000042   0.000003  -0.000015  -0.000007   0.000003
    18  H    0.000018  -0.000165  -0.000064   0.000036   0.001239   0.000011
    19  H    0.000000  -0.000026   0.000016   0.000005   0.000017   0.000002
    20  C    0.000026  -0.000558  -0.000014  -0.000248  -0.000084   0.000024
    21  C   -0.000073   0.001447   0.000148   0.000417  -0.001866  -0.000116
    22  H   -0.000003  -0.000017  -0.000001   0.000035   0.000040  -0.000001
    23  C   -0.000045  -0.000095  -0.000022   0.000338   0.000908  -0.000007
    24  H   -0.000014  -0.000024   0.000000   0.000042   0.000045  -0.000004
    25  O   -0.000073  -0.000007   0.000002   0.000365   0.000845   0.000006
    26  C    0.000141  -0.001285  -0.000368   0.000896   0.017702   0.000052
    27  H    0.000004  -0.000022  -0.000008   0.000014   0.000017  -0.000003
    28  N   -0.000099   0.000201  -0.000322  -0.000026  -0.007141  -0.000668
    29  C   -0.000202   0.000610   0.000082   0.002099  -0.002923  -0.000177
    30  O    0.000246   0.000006  -0.000004   0.003225   0.009261  -0.000039
    31  H   -0.000009   0.000007   0.000002   0.000079   0.000045  -0.000002
    32  H    0.000007   0.000159   0.000001  -0.000013  -0.000005   0.000002
    33  O    0.000002   0.000001  -0.000468  -0.000101   0.000407   0.000016
    34  O    0.000079  -0.000013  -0.000101   0.032550   0.006622   0.000647
    35  Cl   0.000045  -0.000005   0.000407   0.006622   0.188491  -0.000008
    36  H   -0.000002   0.000002   0.000016   0.000647  -0.000008  -0.000057
    37  H    0.000000  -0.000001   0.000024  -0.000041  -0.000020   0.000013
    38  H    0.000000  -0.000001  -0.000081   0.000235   0.000237  -0.000053
    39  H   -0.000015  -0.000001   0.000011  -0.001406   0.000048   0.000081
    40  H   -0.000006   0.000001  -0.000039  -0.000462  -0.009981  -0.000011
    41  H   -0.000003   0.000000   0.000006   0.000095   0.000051  -0.000020
    42  O    0.000000   0.000000   0.000018   0.000052   0.000283   0.000011
    43  H    0.000000   0.000000   0.000032   0.000220   0.000281  -0.000032
    44  H    0.000010   0.000019   0.000043  -0.000641  -0.001116   0.000061
    45  H   -0.000022   0.000095  -0.000009  -0.000864  -0.010668  -0.000002
    46  H   -0.000035   0.000031   0.000591   0.001715   0.004658  -0.000126
              37         38         39         40         41         42
     1  C   -0.000010  -0.000128   0.001182   0.012572   0.007319  -0.004040
     2  C   -0.000010   0.000007  -0.000225  -0.001745   0.000083   0.000162
     3  C   -0.000007   0.000042  -0.000004   0.000614   0.000664  -0.000117
     4  H   -0.000003   0.000018   0.000002  -0.000244   0.000029   0.000062
     5  H    0.000000   0.000001  -0.000001  -0.000316  -0.000051   0.000037
     6  H    0.000000   0.000002   0.000001  -0.000003   0.000052  -0.000022
     7  C    0.000002  -0.000009   0.000001   0.000546  -0.000945   0.000117
     8  H    0.000000   0.000003   0.000006  -0.000205   0.000010   0.000018
     9  H    0.000000   0.000000  -0.000001  -0.000095  -0.000051   0.000009
    10  H    0.000000   0.000001   0.000000  -0.000151   0.000059  -0.000006
    11  C    0.000064  -0.000050  -0.000726  -0.009406  -0.004302   0.003584
    12  O    0.000013   0.000028  -0.000149  -0.001615   0.000225  -0.000115
    13  N   -0.000010  -0.000131  -0.000585  -0.000906  -0.002317   0.000516
    14  H   -0.000003  -0.000003  -0.000077  -0.001004  -0.000070   0.000030
    15  H    0.000000   0.000006   0.000027   0.000140  -0.000232   0.000046
    16  Cu  -0.000462  -0.000175   0.002403   0.013628  -0.001024  -0.001214
    17  H   -0.000004  -0.000001  -0.000005   0.000010   0.000001   0.000000
    18  H   -0.000017   0.000025  -0.000005  -0.000034   0.000004   0.000002
    19  H   -0.000005  -0.000012   0.000001   0.000006   0.000001  -0.000001
    20  C   -0.000075  -0.000004  -0.000037   0.000050   0.000006  -0.000003
    21  C    0.000143  -0.000147   0.000037  -0.000115  -0.000027   0.000009
    22  H    0.000000   0.000004  -0.000003  -0.000002   0.000000   0.000000
    23  C    0.000010   0.000026   0.000027  -0.000031   0.000000   0.000001
    24  H    0.000001   0.000000  -0.000002  -0.000002   0.000000   0.000000
    25  O    0.000000   0.000005  -0.000041  -0.000025   0.000000   0.000000
    26  C   -0.000091   0.000142  -0.000511  -0.000044   0.000262  -0.000076
    27  H    0.000005   0.000006   0.000001  -0.000004   0.000000   0.000000
    28  N    0.000415  -0.000017   0.000144  -0.001306  -0.000194   0.000109
    29  C    0.000047   0.000002   0.000230  -0.000244  -0.000175   0.000052
    30  O   -0.000003   0.000030  -0.000257  -0.000531   0.000040   0.000001
    31  H    0.000000   0.000000  -0.000015  -0.000006  -0.000003   0.000000
    32  H   -0.000001  -0.000001  -0.000001   0.000001   0.000000   0.000000
    33  O    0.000024  -0.000081   0.000011  -0.000039   0.000006   0.000018
    34  O   -0.000041   0.000235  -0.001406  -0.000462   0.000095   0.000052
    35  Cl  -0.000020   0.000237   0.000048  -0.009981   0.000051   0.000283
    36  H    0.000013  -0.000053   0.000081  -0.000011  -0.000020   0.000011
    37  H   -0.000025  -0.000004   0.000003   0.000009   0.000003  -0.000004
    38  H   -0.000004   0.000214  -0.000027  -0.000058  -0.000013   0.000013
    39  H    0.000003  -0.000027   0.001145   0.000003   0.000024   0.000001
    40  H    0.000009  -0.000058   0.000003   0.001988   0.000204  -0.000268
    41  H    0.000003  -0.000013   0.000024   0.000204   0.002155  -0.000085
    42  O   -0.000004   0.000013   0.000001  -0.000268  -0.000085   0.000184
    43  H    0.000008  -0.000009  -0.000009  -0.000223  -0.000118   0.000388
    44  H   -0.000019  -0.000017   0.000131   0.000079   0.000000  -0.000011
    45  H   -0.000012  -0.000016   0.000033   0.000640  -0.000024  -0.000022
    46  H    0.000081  -0.000100  -0.000056  -0.000492  -0.000034   0.000094
              43         44         45         46
     1  C    0.002254   0.000368   0.001888   0.000709
     2  C   -0.001213  -0.000017  -0.000073  -0.000465
     3  C    0.000280  -0.000012   0.000109   0.000164
     4  H    0.000163  -0.000005  -0.000021   0.000070
     5  H   -0.000015  -0.000001  -0.000014   0.000002
     6  H    0.000054   0.000000   0.000003   0.000005
     7  C    0.000018   0.000003   0.000041  -0.000051
     8  H    0.000019   0.000002   0.000013   0.000011
     9  H    0.000006  -0.000001  -0.000003   0.000004
    10  H    0.000008   0.000000   0.000000   0.000006
    11  C   -0.001741  -0.000486  -0.002566  -0.000132
    12  O    0.000394  -0.000266  -0.001113   0.001070
    13  N   -0.000228  -0.000181  -0.000246  -0.000662
    14  H   -0.000020  -0.000069  -0.000296   0.000055
    15  H    0.000046   0.000016   0.000096   0.000021
    16  Cu  -0.000503   0.001860   0.018400  -0.008920
    17  H    0.000000  -0.000079  -0.000061   0.000040
    18  H    0.000010  -0.000195  -0.000205   0.000814
    19  H    0.000000  -0.000079  -0.000143   0.000085
    20  C    0.000004  -0.000041   0.001019   0.000661
    21  C   -0.000019   0.001469   0.001428  -0.003361
    22  H    0.000000  -0.000057  -0.000041   0.000022
    23  C    0.000004  -0.000518  -0.001180   0.000499
    24  H    0.000000  -0.000031  -0.000085   0.000023
    25  O    0.000001  -0.000354  -0.000318   0.000097
    26  C    0.000119  -0.002564  -0.003035   0.008233
    27  H    0.000000  -0.000005  -0.000117  -0.000006
    28  N   -0.000074   0.001011  -0.002946  -0.002858
    29  C   -0.000015   0.001718   0.000115  -0.002941
    30  O    0.000015  -0.000030  -0.001055   0.000594
    31  H    0.000000   0.000010  -0.000022  -0.000035
    32  H    0.000000   0.000019   0.000095   0.000031
    33  O    0.000032   0.000043  -0.000009   0.000591
    34  O    0.000220  -0.000641  -0.000864   0.001715
    35  Cl   0.000281  -0.001116  -0.010668   0.004658
    36  H   -0.000032   0.000061  -0.000002  -0.000126
    37  H    0.000008  -0.000019  -0.000012   0.000081
    38  H   -0.000009  -0.000017  -0.000016  -0.000100
    39  H   -0.000009   0.000131   0.000033  -0.000056
    40  H   -0.000223   0.000079   0.000640  -0.000492
    41  H   -0.000118   0.000000  -0.000024  -0.000034
    42  O    0.000388  -0.000011  -0.000022   0.000094
    43  H   -0.000196  -0.000014  -0.000050  -0.000004
    44  H   -0.000014   0.000138   0.000421  -0.000372
    45  H   -0.000050   0.000421  -0.000548  -0.001641
    46  H   -0.000004  -0.000372  -0.001641  -0.002342
 Mulliken charges and spin densities:
               1          2
     1  C   -1.006112  -0.003170
     2  C    0.540517   0.002562
     3  C   -0.760921  -0.000509
     4  H    0.183370  -0.000123
     5  H    0.171048  -0.000030
     6  H    0.180751  -0.000069
     7  C   -0.560320   0.000382
     8  H    0.139430   0.000089
     9  H    0.165838   0.000019
    10  H    0.173249  -0.000031
    11  C    0.057610  -0.004873
    12  O   -0.260089   0.002240
    13  N    0.359323   0.068662
    14  H    0.204123  -0.004011
    15  H    0.336594  -0.002390
    16  Cu  -0.302758   0.797811
    17  H    0.243795  -0.000102
    18  H    0.156658   0.000395
    19  H    0.169649  -0.000071
    20  C   -0.727505   0.000205
    21  C    0.473886   0.002047
    22  H    0.157460   0.000035
    23  C   -0.643522   0.000380
    24  H    0.153920  -0.000031
    25  O   -0.184186  -0.000161
    26  C   -0.943052  -0.003223
    27  H    0.173325   0.000216
    28  N    0.390849   0.079927
    29  C    0.375803  -0.001777
    30  O   -0.243160   0.003347
    31  H    0.361484  -0.000073
    32  H    0.174612   0.000168
    33  O   -0.631458  -0.000028
    34  O   -0.486793   0.009722
    35  Cl  -0.585155   0.055442
    36  H    0.355202   0.000603
    37  H    0.306354   0.000017
    38  H    0.366641  -0.000011
    39  H    0.348309   0.001399
    40  H    0.148376   0.000922
    41  H    0.332215   0.001609
    42  O   -0.135269  -0.000187
    43  H    0.351028  -0.000158
    44  H    0.295826   0.000169
    45  H    0.211617  -0.003096
    46  H    0.411434  -0.004243
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.673896  -0.001561
     2  C    0.688893   0.003484
     3  C   -0.225751  -0.000731
     7  C   -0.081802   0.000459
    11  C    0.057610  -0.004873
    12  O   -0.260089   0.002240
    13  N    0.900039   0.062261
    16  Cu  -0.302758   0.797811
    20  C   -0.227873   0.000744
    21  C    0.717680   0.001944
    23  C   -0.157529   0.000551
    25  O    0.177298  -0.000235
    26  C   -0.647226  -0.003054
    28  N    1.013900   0.072588
    29  C    0.375803  -0.001777
    30  O   -0.243160   0.003347
    33  O    0.041538  -0.000022
    34  O    0.216718   0.011725
    35  Cl  -0.585155   0.055442
    42  O    0.215759  -0.000345
 APT charges:
               1
     1  C    0.215722
     2  C    0.167044
     3  C    0.060899
     4  H   -0.020692
     5  H   -0.011635
     6  H   -0.015082
     7  C    0.055468
     8  H   -0.028782
     9  H   -0.017678
    10  H   -0.017494
    11  C    1.607683
    12  O   -1.243839
    13  N   -0.692487
    14  H    0.266259
    15  H    0.229897
    16  Cu   1.907221
    17  H   -0.059747
    18  H   -0.022537
    19  H   -0.016763
    20  C    0.045654
    21  C    0.157129
    22  H   -0.023981
    23  C    0.045794
    24  H    0.015644
    25  O   -0.967607
    26  C    0.266828
    27  H   -0.015497
    28  N   -0.772912
    29  C    1.577754
    30  O   -1.197845
    31  H    0.413330
    32  H   -0.026181
    33  O   -0.821870
    34  O   -0.793696
    35  Cl  -0.970393
    36  H    0.385605
    37  H    0.347733
    38  H    0.465994
    39  H    0.386054
    40  H   -0.007997
    41  H   -0.001602
    42  O   -0.963611
    43  H    0.422146
    44  H    0.027580
    45  H    0.257285
    46  H    0.385205
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.214119
     2  C    0.159047
     3  C    0.013491
     7  C   -0.008486
    11  C    1.607683
    12  O   -1.243839
    13  N   -0.196331
    16  Cu   1.907221
    20  C   -0.009142
    21  C    0.097382
    23  C    0.011276
    25  O   -0.554277
    26  C    0.294408
    28  N   -0.130423
    29  C    1.577754
    30  O   -1.197845
    33  O   -0.008143
    34  O   -0.022037
    35  Cl  -0.970393
    42  O   -0.541465
 Electronic spatial extent (au):  <R**2>=           8076.1719
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0640    Y=              4.7678    Z=            -13.7043  Tot=             14.5102
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -87.7799   YY=           -106.6275   ZZ=           -128.4275
   XY=             -6.6427   XZ=              5.3330   YZ=              3.3066
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             19.8317   YY=              0.9841   ZZ=            -20.8159
   XY=             -6.6427   XZ=              5.3330   YZ=              3.3066
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -14.9952  YYY=             68.8771  ZZZ=           -112.1883  XYY=              1.8745
  XXY=            -13.7240  XXZ=            -14.4722  XZZ=             13.8257  YZZ=             12.1833
  YYZ=            -68.2676  XYZ=              5.3310
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7085.4168 YYYY=          -1258.9752 ZZZZ=           -985.5012 XXXY=            -46.8070
 XXXZ=             27.5481 YYYX=           -241.8962 YYYZ=            -34.5991 ZZZX=             11.0405
 ZZZY=             36.8601 XXYY=          -1342.1630 XXZZ=          -1376.8705 YYZZ=           -473.1892
 XXYZ=             42.8362 YYXZ=            -27.5542 ZZXY=            -38.4668
 N-N= 2.616560739114D+03 E-N=-1.246926849782D+04  KE= 3.053151442145D+03
  Exact polarizability: 263.445   5.260 232.296   0.376  -1.030 217.439
 Approx polarizability: 219.641   2.703 204.567   3.183  -2.339 197.432
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00192      -2.15866      -0.77026      -0.72005
     2  C(13)             -0.00006      -0.06253      -0.02231      -0.02086
     3  C(13)              0.00000       0.00184       0.00066       0.00061
     4  H(1)               0.00000      -0.00001       0.00000       0.00000
     5  H(1)               0.00000       0.02195       0.00783       0.00732
     6  H(1)               0.00000       0.01083       0.00387       0.00361
     7  C(13)              0.00000      -0.00280      -0.00100      -0.00094
     8  H(1)               0.00002       0.07948       0.02836       0.02651
     9  H(1)               0.00000      -0.01788      -0.00638      -0.00596
    10  H(1)               0.00001       0.05146       0.01836       0.01716
    11  C(13)              0.00033       0.36578       0.13052       0.12201
    12  O(17)              0.00463      -2.80401      -1.00054      -0.93532
    13  N(14)              0.06456      20.85819       7.44272       6.95754
    14  H(1)              -0.00137      -6.14038      -2.19104      -2.04821
    15  H(1)              -0.00097      -4.33660      -1.54741      -1.44653
    16  Cu(63)            -0.16587    -196.74615     -70.20392     -65.62745
    17  H(1)              -0.00002      -0.10181      -0.03633      -0.03396
    18  H(1)               0.00004       0.19606       0.06996       0.06540
    19  H(1)               0.00000      -0.01817      -0.00648      -0.00606
    20  C(13)              0.00059       0.66850       0.23854       0.22299
    21  C(13)              0.00218       2.44899       0.87386       0.81690
    22  H(1)               0.00000      -0.00163      -0.00058      -0.00054
    23  C(13)              0.00024       0.27310       0.09745       0.09110
    24  H(1)               0.00000      -0.00477      -0.00170      -0.00159
    25  O(17)             -0.00038       0.23311       0.08318       0.07776
    26  C(13)             -0.00213      -2.39952      -0.85621      -0.80039
    27  H(1)               0.00004       0.17904       0.06389       0.05972
    28  N(14)              0.06894      22.27447       7.94808       7.42996
    29  C(13)              0.00010       0.11238       0.04010       0.03749
    30  O(17)              0.00395      -2.39401      -0.85424      -0.79856
    31  H(1)               0.00002       0.07136       0.02546       0.02380
    32  H(1)               0.00010       0.46171       0.16475       0.15401
    33  O(17)             -0.00040       0.23970       0.08553       0.07996
    34  O(17)              0.05486     -33.25356     -11.86570     -11.09219
    35  Cl(35)             0.04838      21.21362       7.56955       7.07610
    36  H(1)               0.00031       1.37791       0.49167       0.45962
    37  H(1)              -0.00001      -0.02718      -0.00970      -0.00906
    38  H(1)               0.00001       0.03555       0.01268       0.01186
    39  H(1)               0.00044       1.98591       0.70862       0.66243
    40  H(1)              -0.00001      -0.06675      -0.02382      -0.02227
    41  H(1)               0.00088       3.95428       1.41099       1.31901
    42  O(17)             -0.00036       0.21707       0.07746       0.07241
    43  H(1)               0.00001       0.03961       0.01413       0.01321
    44  H(1)               0.00006       0.24713       0.08818       0.08243
    45  H(1)              -0.00154      -6.88197      -2.45566      -2.29558
    46  H(1)              -0.00116      -5.18247      -1.84923      -1.72869
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009668     -0.004216     -0.005452
     2   Atom        0.004767     -0.002676     -0.002091
     3   Atom        0.002001     -0.001081     -0.000920
     4   Atom        0.001625     -0.000702     -0.000923
     5   Atom        0.001309     -0.000772     -0.000537
     6   Atom        0.001562     -0.000740     -0.000822
     7   Atom        0.002499     -0.001139     -0.001360
     8   Atom        0.001880     -0.000256     -0.001624
     9   Atom        0.001751     -0.000813     -0.000938
    10   Atom        0.001377     -0.000640     -0.000737
    11   Atom        0.003856      0.002458     -0.006313
    12   Atom        0.005339      0.012696     -0.018035
    13   Atom        0.072862     -0.043013     -0.029849
    14   Atom        0.003187      0.006338     -0.009525
    15   Atom       -0.000642     -0.009632      0.010274
    16   Atom        1.968979     -1.961851     -0.007128
    17   Atom        0.002632     -0.001454     -0.001178
    18   Atom        0.001223     -0.000972     -0.000251
    19   Atom        0.001262      0.000058     -0.001320
    20   Atom        0.002202     -0.000962     -0.001240
    21   Atom        0.006549     -0.003576     -0.002973
    22   Atom        0.001422     -0.000725     -0.000697
    23   Atom        0.002272     -0.001203     -0.001069
    24   Atom        0.001565     -0.000834     -0.000731
    25   Atom        0.003424     -0.000856     -0.002569
    26   Atom        0.011372     -0.005333     -0.006039
    27   Atom        0.001035     -0.000505     -0.000530
    28   Atom        0.092282     -0.040761     -0.051521
    29   Atom        0.006673     -0.000408     -0.006264
    30   Atom        0.009580      0.004618     -0.014198
    31   Atom        0.001074      0.000186     -0.001261
    32   Atom        0.001174     -0.000624     -0.000550
    33   Atom       -0.002172      0.004400     -0.002228
    34   Atom       -0.032614     -0.027154      0.059768
    35   Atom       -0.189469     -0.119993      0.309462
    36   Atom       -0.006781      0.002012      0.004769
    37   Atom       -0.001261      0.002781     -0.001521
    38   Atom       -0.003277      0.006624     -0.003346
    39   Atom       -0.005714     -0.004983      0.010697
    40   Atom        0.005042     -0.003674     -0.001368
    41   Atom        0.003867     -0.002467     -0.001400
    42   Atom        0.001697      0.000360     -0.002057
    43   Atom        0.000280      0.001087     -0.001367
    44   Atom        0.005779     -0.003900     -0.001879
    45   Atom        0.001697     -0.011991      0.010294
    46   Atom       -0.000357      0.012092     -0.011735
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.003243      0.003183     -0.000725
     2   Atom        0.000157     -0.001457      0.000060
     3   Atom       -0.000625     -0.000669      0.000160
     4   Atom       -0.001220     -0.000850      0.000371
     5   Atom       -0.000217     -0.000666      0.000065
     6   Atom       -0.000544     -0.000088      0.000024
     7   Atom        0.001200     -0.000375     -0.000122
     8   Atom        0.002394     -0.000122     -0.000145
     9   Atom        0.000737      0.000241      0.000043
    10   Atom        0.000843     -0.000508     -0.000217
    11   Atom       -0.005689      0.002949      0.000154
    12   Atom       -0.026430     -0.000616      0.000806
    13   Atom        0.070936      0.083020      0.038758
    14   Atom        0.015008      0.003200     -0.001733
    15   Atom        0.006339      0.008697      0.008459
    16   Atom        2.633289      1.583550     -0.066010
    17   Atom       -0.000484      0.001332     -0.000355
    18   Atom        0.001685      0.001979      0.001217
    19   Atom        0.001937      0.000434      0.000274
    20   Atom        0.001740      0.001050      0.000482
    21   Atom        0.000267      0.002539      0.000124
    22   Atom        0.000610     -0.000534     -0.000186
    23   Atom        0.000379     -0.000620     -0.000071
    24   Atom       -0.000224     -0.000498      0.000110
    25   Atom       -0.001415     -0.001300      0.000821
    26   Atom       -0.000684     -0.002174      0.000800
    27   Atom        0.000734      0.000673      0.000286
    28   Atom        0.090734      0.077760      0.038645
    29   Atom       -0.004600     -0.002459      0.002225
    30   Atom       -0.025753     -0.010019      0.009024
    31   Atom       -0.002072     -0.000809      0.000694
    32   Atom        0.000176      0.000046      0.000008
    33   Atom        0.001762      0.000450      0.001012
    34   Atom        0.012511     -0.028611     -0.041147
    35   Atom        0.044422     -0.108136     -0.217465
    36   Atom       -0.000216     -0.001237     -0.008910
    37   Atom        0.000960      0.000070      0.000126
    38   Atom       -0.000265      0.000041      0.000895
    39   Atom       -0.000301     -0.005316      0.000308
    40   Atom        0.000680     -0.003678     -0.000375
    41   Atom       -0.000889      0.002880     -0.000157
    42   Atom       -0.002374      0.001605     -0.000394
    43   Atom       -0.002112      0.000510     -0.000607
    44   Atom        0.002882     -0.004108     -0.000928
    45   Atom        0.005278      0.014251      0.000209
    46   Atom        0.010437      0.005545      0.004451
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.818    -0.292    -0.273 -0.1863  0.0567  0.9808
     1 C(13)  Bbb    -0.0049    -0.662    -0.236    -0.221  0.2198  0.9754 -0.0146
              Bcc     0.0110     1.481     0.528     0.494  0.9576 -0.2129  0.1942
 
              Baa    -0.0027    -0.363    -0.130    -0.121 -0.0717  0.9618 -0.2642
     2 C(13)  Bbb    -0.0024    -0.317    -0.113    -0.106  0.1868  0.2731  0.9437
              Bcc     0.0051     0.680     0.243     0.227  0.9798  0.0183 -0.1993
 
              Baa    -0.0012    -0.162    -0.058    -0.054  0.1491  0.9702 -0.1911
     3 C(13)  Bbb    -0.0011    -0.143    -0.051    -0.048  0.2404  0.1519  0.9587
              Bcc     0.0023     0.305     0.109     0.102  0.9592 -0.1889 -0.2106
 
              Baa    -0.0012    -0.654    -0.233    -0.218  0.3590  0.9250 -0.1242
     4 H(1)   Bbb    -0.0012    -0.630    -0.225    -0.210  0.2954  0.0137  0.9553
              Bcc     0.0024     1.284     0.458     0.428  0.8854 -0.3796 -0.2684
 
              Baa    -0.0008    -0.424    -0.151    -0.141  0.1264  0.9889  0.0776
     5 H(1)   Bbb    -0.0008    -0.401    -0.143    -0.134  0.2949 -0.1121  0.9489
              Bcc     0.0015     0.825     0.294     0.275  0.9471 -0.0971 -0.3058
 
              Baa    -0.0009    -0.460    -0.164    -0.153  0.2132  0.9692 -0.1230
     6 H(1)   Bbb    -0.0008    -0.440    -0.157    -0.147  0.0622  0.1121  0.9917
              Bcc     0.0017     0.900     0.321     0.300  0.9750 -0.2191 -0.0364
 
              Baa    -0.0015    -0.201    -0.072    -0.067 -0.2789  0.9564  0.0866
     7 C(13)  Bbb    -0.0014    -0.187    -0.067    -0.062  0.1130 -0.0568  0.9920
              Bcc     0.0029     0.389     0.139     0.130  0.9536  0.2865 -0.0923
 
              Baa    -0.0018    -0.974    -0.347    -0.325 -0.5160  0.8123  0.2717
     8 H(1)   Bbb    -0.0016    -0.862    -0.307    -0.287  0.1770 -0.2092  0.9617
              Bcc     0.0034     1.835     0.655     0.612  0.8381  0.5444 -0.0358
 
              Baa    -0.0010    -0.543    -0.194    -0.181 -0.2696  0.9038  0.3322
     9 H(1)   Bbb    -0.0010    -0.507    -0.181    -0.169  0.0096 -0.3425  0.9395
              Bcc     0.0020     1.050     0.375     0.350  0.9629  0.2565  0.0836
 
              Baa    -0.0010    -0.510    -0.182    -0.170 -0.2687  0.9185  0.2901
    10 H(1)   Bbb    -0.0008    -0.452    -0.161    -0.151  0.2923 -0.2093  0.9332
              Bcc     0.0018     0.962     0.343     0.321  0.9178  0.3355 -0.2122
 
              Baa    -0.0075    -1.001    -0.357    -0.334 -0.3449 -0.2120  0.9144
    11 C(13)  Bbb    -0.0017    -0.231    -0.082    -0.077  0.5541  0.7404  0.3806
              Bcc     0.0092     1.232     0.440     0.411  0.7577 -0.6379  0.1378
 
              Baa    -0.0181     1.307     0.466     0.436 -0.1087 -0.1193  0.9869
    12 O(17)  Bbb    -0.0177     1.278     0.456     0.426  0.7465  0.6458  0.1603
              Bcc     0.0357    -2.585    -0.922    -0.862 -0.6564  0.7542  0.0188
 
              Baa    -0.0769    -2.966    -1.058    -0.989 -0.5622  0.7282  0.3921
    13 N(14)  Bbb    -0.0756    -2.917    -1.041    -0.973 -0.1771 -0.5691  0.8030
              Bcc     0.1525     5.883     2.099     1.962  0.8078  0.3820  0.4489
 
              Baa    -0.0135    -7.201    -2.569    -2.402 -0.5649  0.4857  0.6670
    14 H(1)   Bbb    -0.0064    -3.405    -1.215    -1.136  0.4796 -0.4645  0.7445
              Bcc     0.0199    10.606     3.785     3.538  0.6714  0.7405  0.0294
 
              Baa    -0.0137    -7.308    -2.608    -2.438 -0.3062  0.9271 -0.2161
    15 H(1)   Bbb    -0.0052    -2.794    -0.997    -0.932  0.8266  0.1464 -0.5434
              Bcc     0.0189    10.102     3.605     3.370  0.4721  0.3450  0.8112
 
              Baa    -3.4684  -491.060  -175.222  -163.800 -0.4782  0.8462  0.2349
    16 Cu(63) Bbb    -0.3363   -47.610   -16.988   -15.881 -0.2039 -0.3672  0.9075
              Bcc     3.8047   538.670   192.211   179.681  0.8542  0.3861  0.3482
 
              Baa    -0.0018    -0.937    -0.334    -0.313 -0.1603  0.6325  0.7578
    17 H(1)   Bbb    -0.0014    -0.729    -0.260    -0.243  0.2853  0.7646 -0.5779
              Bcc     0.0031     1.666     0.594     0.556  0.9449 -0.1236  0.3030
 
              Baa    -0.0019    -1.030    -0.368    -0.344 -0.2758  0.9030 -0.3293
    18 H(1)   Bbb    -0.0016    -0.865    -0.309    -0.289 -0.6079  0.1015  0.7875
              Bcc     0.0036     1.895     0.676     0.632  0.7445  0.4174  0.5210
 
              Baa    -0.0014    -0.754    -0.269    -0.252 -0.4475  0.4444  0.7761
    19 H(1)   Bbb    -0.0013    -0.714    -0.255    -0.238 -0.4004  0.6764 -0.6182
              Bcc     0.0028     1.469     0.524     0.490  0.7996  0.5874  0.1248
 
              Baa    -0.0017    -0.233    -0.083    -0.078 -0.3862  0.9193 -0.0765
    20 C(13)  Bbb    -0.0015    -0.206    -0.074    -0.069 -0.2583 -0.0282  0.9657
              Bcc     0.0033     0.439     0.157     0.146  0.8855  0.3927  0.2483
 
              Baa    -0.0037    -0.490    -0.175    -0.163 -0.1727 -0.6270  0.7596
    21 C(13)  Bbb    -0.0035    -0.475    -0.169    -0.158 -0.1725  0.7785  0.6034
              Bcc     0.0072     0.965     0.344     0.322  0.9698  0.0268  0.2426
 
              Baa    -0.0009    -0.485    -0.173    -0.162 -0.1252  0.8800  0.4581
    22 H(1)   Bbb    -0.0008    -0.430    -0.154    -0.144  0.3159 -0.4023  0.8593
              Bcc     0.0017     0.915     0.327     0.305  0.9405  0.2523 -0.2276
 
              Baa    -0.0012    -0.167    -0.060    -0.056 -0.0971  0.9936  0.0571
    23 C(13)  Bbb    -0.0012    -0.158    -0.057    -0.053  0.1807 -0.0388  0.9828
              Bcc     0.0024     0.325     0.116     0.109  0.9787  0.1057 -0.1757
 
              Baa    -0.0009    -0.485    -0.173    -0.162 -0.0609  0.7623 -0.6444
    24 H(1)   Bbb    -0.0008    -0.417    -0.149    -0.139  0.2174  0.6402  0.7368
              Bcc     0.0017     0.903     0.322     0.301  0.9742 -0.0952 -0.2047
 
              Baa    -0.0030     0.216     0.077     0.072  0.1314 -0.2789  0.9513
    25 O(17)  Bbb    -0.0012     0.086     0.031     0.029  0.3424  0.9133  0.2205
              Bcc     0.0042    -0.302    -0.108    -0.101  0.9303 -0.2967 -0.2154
 
              Baa    -0.0067    -0.897    -0.320    -0.299  0.0876 -0.4734  0.8765
    26 C(13)  Bbb    -0.0050    -0.669    -0.239    -0.223  0.0986  0.8797  0.4652
              Bcc     0.0117     1.567     0.559     0.523  0.9913 -0.0457 -0.1237
 
              Baa    -0.0008    -0.431    -0.154    -0.144 -0.1659  0.8594 -0.4837
    27 H(1)   Bbb    -0.0008    -0.413    -0.147    -0.138 -0.4518  0.3697  0.8119
              Bcc     0.0016     0.844     0.301     0.282  0.8765  0.3532  0.3270
 
              Baa    -0.0870    -3.355    -1.197    -1.119 -0.5350  0.7811  0.3220
    28 N(14)  Bbb    -0.0850    -3.279    -1.170    -1.094 -0.1474 -0.4616  0.8748
              Bcc     0.1720     6.634     2.367     2.213  0.8319  0.4205  0.3621
 
              Baa    -0.0071    -0.951    -0.339    -0.317  0.0841 -0.2623  0.9613
    29 C(13)  Bbb    -0.0025    -0.335    -0.119    -0.112  0.4807  0.8557  0.1914
              Bcc     0.0096     1.286     0.459     0.429  0.8728 -0.4460 -0.1981
 
              Baa    -0.0188     1.359     0.485     0.453  0.6815  0.7300  0.0523
    30 O(17)  Bbb    -0.0178     1.286     0.459     0.429  0.1535 -0.2124  0.9651
              Bcc     0.0366    -2.645    -0.944    -0.882  0.7156 -0.6496 -0.2568
 
              Baa    -0.0015    -0.823    -0.294    -0.275 -0.1387 -0.5073  0.8505
    31 H(1)   Bbb    -0.0015    -0.785    -0.280    -0.262  0.6426  0.6074  0.4671
              Bcc     0.0030     1.609     0.574     0.537  0.7536 -0.6113 -0.2418
 
              Baa    -0.0006    -0.342    -0.122    -0.114 -0.0955  0.9945 -0.0425
    32 H(1)   Bbb    -0.0006    -0.294    -0.105    -0.098 -0.0305  0.0397  0.9987
              Bcc     0.0012     0.636     0.227     0.212  0.9950  0.0967  0.0266
 
              Baa    -0.0027     0.197     0.070     0.066  0.8597 -0.1429 -0.4904
    33 O(17)  Bbb    -0.0023     0.165     0.059     0.055  0.4485 -0.2482  0.8586
              Bcc     0.0050    -0.362    -0.129    -0.121  0.2444  0.9581  0.1493
 
              Baa    -0.0439     3.175     1.133     1.059 -0.3110  0.9097  0.2753
    34 O(17)  Bbb    -0.0406     2.937     1.048     0.980  0.9148  0.2080  0.3461
              Bcc     0.0845    -6.113    -2.181    -2.039 -0.2576 -0.3595  0.8969
 
              Baa    -0.2122   -11.105    -3.962    -3.704  0.8643  0.3748  0.3354
    35 Cl(35) Bbb    -0.2105   -11.017    -3.931    -3.675 -0.4667  0.8463  0.2569
              Bcc     0.4227    22.122     7.894     7.379 -0.1876 -0.3786  0.9064
 
              Baa    -0.0074    -3.925    -1.401    -1.309  0.8719  0.3479  0.3446
    36 H(1)   Bbb    -0.0051    -2.712    -0.968    -0.905 -0.4879  0.6770  0.5510
              Bcc     0.0124     6.637     2.368     2.214 -0.0416 -0.6486  0.7600
 
              Baa    -0.0015    -0.826    -0.295    -0.275 -0.4874  0.0827  0.8693
    37 H(1)   Bbb    -0.0015    -0.776    -0.277    -0.259  0.8450 -0.2062  0.4934
              Bcc     0.0030     1.602     0.571     0.534  0.2200  0.9750  0.0307
 
              Baa    -0.0035    -1.841    -0.657    -0.614 -0.3588 -0.0919  0.9289
    38 H(1)   Bbb    -0.0033    -1.739    -0.621    -0.580  0.9331 -0.0075  0.3596
              Bcc     0.0067     3.580     1.278     1.194 -0.0261  0.9957  0.0885
 
              Baa    -0.0073    -3.897    -1.390    -1.300  0.9558  0.0867  0.2808
    39 H(1)   Bbb    -0.0050    -2.654    -0.947    -0.885 -0.0770  0.9960 -0.0457
              Bcc     0.0123     6.550     2.337     2.185 -0.2836  0.0221  0.9587
 
              Baa    -0.0037    -1.994    -0.711    -0.665 -0.0317  0.9936  0.1081
    40 H(1)   Bbb    -0.0030    -1.620    -0.578    -0.540  0.4188 -0.0850  0.9041
              Bcc     0.0068     3.614     1.289     1.205  0.9075  0.0739 -0.4134
 
              Baa    -0.0028    -1.514    -0.540    -0.505 -0.3785 -0.6156  0.6912
    41 H(1)   Bbb    -0.0024    -1.280    -0.457    -0.427 -0.1666  0.7799  0.6033
              Bcc     0.0052     2.794     0.997     0.932  0.9105 -0.1132  0.3978
 
              Baa    -0.0028     0.199     0.071     0.066 -0.4326 -0.2194  0.8745
    42 O(17)  Bbb    -0.0011     0.082     0.029     0.027  0.4345  0.7991  0.4155
              Bcc     0.0039    -0.281    -0.100    -0.094  0.7900 -0.5597  0.2504
 
              Baa    -0.0015    -0.807    -0.288    -0.269 -0.2124  0.0551  0.9756
    43 H(1)   Bbb    -0.0015    -0.782    -0.279    -0.261  0.7493  0.6500  0.1264
              Bcc     0.0030     1.589     0.567     0.530 -0.6272  0.7579 -0.1793
 
              Baa    -0.0047    -2.520    -0.899    -0.841 -0.3160  0.9367 -0.1508
    44 H(1)   Bbb    -0.0036    -1.914    -0.683    -0.638  0.3215  0.2553  0.9119
              Bcc     0.0083     4.434     1.582     1.479  0.8926  0.2397 -0.3818
 
              Baa    -0.0150    -8.027    -2.864    -2.678 -0.4903  0.8290  0.2689
    45 H(1)   Bbb    -0.0062    -3.294    -1.175    -1.099  0.6281  0.5500 -0.5505
              Bcc     0.0212    11.321     4.040     3.776  0.6043  0.1010  0.7903
 
              Baa    -0.0140    -7.465    -2.664    -2.490 -0.3697 -0.0106  0.9291
    46 H(1)   Bbb    -0.0054    -2.903    -1.036    -0.968  0.7823 -0.5431  0.3051
              Bcc     0.0194    10.369     3.700     3.459  0.5014  0.8396  0.2091
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Jun 12 15:48:56 2021, MaxMem=  4294967296 cpu:        25.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-2.51853155D-02 1.87578909D+00-5.39170575D+00
 Polarizability= 2.63444929D+02 5.26028974D+00 2.32296454D+02
                 3.76426242D-01-1.02998000D+00 2.17438601D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0048   -0.0040    0.0035    4.0598    7.2867   10.8571
 Low frequencies ---   26.7497   29.1862   31.5923
 Diagonal vibrational polarizability:
     1832.8953182     652.1347416     323.1930425
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     26.6078                29.1346                31.5476
 Red. masses --      5.1211                 6.0656                 3.9864
 Frc consts  --      0.0021                 0.0030                 0.0023
 IR Inten    --     11.9908                 9.1217                 1.7238
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.02    -0.05   0.04   0.04    -0.01  -0.02   0.02
     2   6    -0.02  -0.11  -0.02     0.04   0.07   0.11     0.04  -0.01   0.06
     3   6    -0.02  -0.15   0.09     0.08   0.10   0.16    -0.04  -0.05  -0.01
     4   1    -0.03  -0.18   0.18     0.11   0.10   0.11    -0.11   0.01  -0.08
     5   1    -0.02  -0.24   0.06     0.13   0.12   0.21    -0.01  -0.04   0.02
     6   1    -0.03  -0.07   0.12     0.02   0.09   0.20    -0.06  -0.16  -0.03
     7   6    -0.02  -0.08  -0.16     0.00   0.07   0.19     0.13  -0.08   0.17
     8   1    -0.02  -0.04  -0.26    -0.03   0.06   0.17     0.19  -0.06   0.26
     9   1    -0.03   0.01  -0.13    -0.06   0.06   0.24     0.14  -0.21   0.14
    10   1    -0.01  -0.18  -0.19     0.06   0.10   0.24     0.14  -0.03   0.19
    11   6    -0.06   0.01   0.09    -0.02   0.03  -0.01    -0.03  -0.01  -0.02
    12   8    -0.02   0.02   0.01     0.00   0.02  -0.06    -0.03   0.02  -0.05
    13   7     0.00   0.04  -0.03    -0.07   0.03  -0.03     0.00   0.00   0.00
    14   1     0.04   0.03  -0.02    -0.06   0.02  -0.04     0.03   0.00  -0.01
    15   1    -0.03   0.04  -0.03    -0.12   0.03  -0.05    -0.01   0.01  -0.01
    16  29     0.01   0.05  -0.05    -0.02  -0.02  -0.08     0.00   0.03  -0.02
    17   1    -0.03   0.00   0.07    -0.06   0.05   0.10    -0.09  -0.13   0.07
    18   1     0.02   0.08  -0.07    -0.13   0.05   0.04    -0.05  -0.12   0.10
    19   1     0.08  -0.02  -0.11    -0.08   0.04   0.05     0.09  -0.09   0.17
    20   6     0.04   0.01  -0.06    -0.10   0.05   0.07     0.00  -0.13   0.14
    21   6     0.02  -0.03   0.02    -0.04   0.04   0.09    -0.01  -0.09   0.09
    22   1     0.08  -0.16  -0.01     0.02   0.05   0.13     0.13  -0.08   0.19
    23   6     0.04  -0.13   0.04     0.00   0.05   0.14     0.05  -0.11   0.17
    24   1     0.02  -0.16   0.10     0.04   0.05   0.14     0.06  -0.09   0.15
    25   8    -0.02  -0.10   0.17     0.07   0.00   0.16    -0.04   0.04  -0.18
    26   6     0.03  -0.03   0.00     0.00   0.01   0.03     0.02   0.00   0.01
    27   1     0.03   0.01  -0.05    -0.12   0.07   0.11    -0.02  -0.19   0.21
    28   7     0.02   0.03  -0.04    -0.04   0.00  -0.03     0.00   0.02  -0.02
    29   6     0.00  -0.04   0.05     0.04   0.00   0.04    -0.02   0.03  -0.07
    30   8    -0.01   0.00  -0.01     0.06  -0.01  -0.06    -0.03   0.04  -0.03
    31   1    -0.04  -0.11   0.20     0.10  -0.01   0.16    -0.06   0.06  -0.23
    32   1     0.03  -0.12   0.06    -0.02   0.07   0.18     0.02  -0.15   0.23
    33   8     0.02   0.04  -0.14     0.01   0.02  -0.13    -0.01   0.02  -0.08
    34   8     0.11   0.08   0.02     0.04  -0.03  -0.01     0.02   0.04  -0.02
    35  17     0.00   0.08  -0.04     0.04  -0.18  -0.13     0.01   0.08   0.01
    36   1    -0.17  -0.02  -0.04    -0.13  -0.10  -0.08    -0.05   0.02  -0.02
    37   1     0.00   0.01  -0.20     0.03  -0.02  -0.20    -0.01   0.01  -0.09
    38   1     0.01   0.02  -0.07     0.01   0.02  -0.12    -0.01   0.02  -0.07
    39   1    -0.08   0.01  -0.01    -0.05  -0.10   0.00    -0.02   0.03  -0.03
    40   1    -0.02  -0.19  -0.04     0.09   0.09   0.06     0.05   0.10   0.06
    41   1    -0.01   0.05   0.01    -0.11   0.03   0.08    -0.04  -0.06   0.04
    42   8    -0.12   0.02   0.23    -0.03   0.04   0.01    -0.06  -0.03  -0.03
    43   1    -0.13   0.02   0.25    -0.01   0.04  -0.02    -0.07  -0.02  -0.05
    44   1     0.05  -0.07  -0.02     0.02   0.00   0.02     0.09   0.04   0.03
    45   1     0.00   0.07  -0.02    -0.07   0.01  -0.02    -0.02   0.03  -0.02
    46   1     0.04   0.03  -0.09    -0.05   0.00  -0.05     0.01   0.02  -0.04
                      4                      5                      6
                      A                      A                      A
 Frequencies --     36.5784                43.1244                49.1871
 Red. masses --      3.5841                 5.4382                 3.6406
 Frc consts  --      0.0028                 0.0060                 0.0052
 IR Inten    --      3.1514                39.1103                15.0801
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02  -0.01    -0.04  -0.01   0.02    -0.02   0.04   0.03
     2   6     0.03   0.03   0.02    -0.02   0.01   0.04    -0.06   0.04   0.00
     3   6    -0.09  -0.03  -0.11     0.04   0.04   0.11    -0.17  -0.02  -0.14
     4   1    -0.20   0.05  -0.20     0.10   0.01   0.12    -0.27   0.04  -0.16
     5   1    -0.08  -0.01  -0.09     0.06   0.04   0.13    -0.20  -0.02  -0.16
     6   1    -0.10  -0.19  -0.16     0.02   0.09   0.15    -0.12  -0.12  -0.20
     7   6     0.17  -0.07   0.15    -0.08   0.04   0.04     0.06  -0.03   0.03
     8   1     0.25  -0.05   0.31    -0.13   0.03  -0.04     0.13  -0.02   0.18
     9   1     0.21  -0.25   0.09    -0.14   0.10   0.09     0.14  -0.14  -0.05
    10   1     0.14   0.00   0.16    -0.04   0.03   0.07    -0.02   0.01   0.00
    11   6    -0.02   0.02  -0.02    -0.05  -0.01  -0.05     0.00   0.03   0.05
    12   8    -0.03   0.03  -0.01    -0.01   0.02  -0.15     0.03   0.01   0.00
    13   7     0.01   0.04  -0.03    -0.04  -0.02   0.01    -0.03   0.03   0.02
    14   1     0.02   0.02  -0.05    -0.01   0.02   0.10    -0.03   0.04   0.05
    15   1     0.00   0.06  -0.03    -0.12  -0.11   0.01    -0.06  -0.01   0.02
    16  29     0.00   0.03  -0.01     0.01  -0.02  -0.06     0.00  -0.02   0.02
    17   1     0.02   0.02  -0.01     0.05  -0.01  -0.04     0.09  -0.01  -0.09
    18   1     0.06   0.06  -0.08    -0.01  -0.05   0.02     0.03  -0.11   0.08
    19   1     0.03   0.00  -0.13    -0.04   0.00   0.03    -0.08   0.00   0.10
    20   6     0.04   0.03  -0.10    -0.01  -0.01   0.01    -0.01  -0.03   0.04
    21   6     0.01  -0.01  -0.04     0.02   0.00  -0.02     0.02   0.02  -0.04
    22   1    -0.01  -0.08  -0.10    -0.02   0.08   0.00    -0.11   0.18  -0.03
    23   6    -0.01  -0.06  -0.07     0.01   0.06  -0.03    -0.04   0.13  -0.10
    24   1    -0.03  -0.08  -0.04     0.03   0.08  -0.05    -0.04   0.17  -0.17
    25   8    -0.03  -0.09   0.16     0.07   0.02  -0.06     0.04   0.04  -0.05
    26   6     0.00  -0.02   0.00     0.02  -0.02  -0.01    -0.01  -0.01   0.01
    27   1     0.05   0.04  -0.13    -0.01   0.00   0.01     0.01  -0.01   0.00
    28   7     0.01  -0.01   0.01     0.02  -0.05  -0.01     0.00  -0.04   0.04
    29   6    -0.02  -0.03   0.04     0.05  -0.03  -0.01     0.02  -0.01   0.00
    30   8    -0.02   0.01  -0.04     0.07  -0.07   0.04     0.04  -0.04   0.04
    31   1    -0.04  -0.09   0.18     0.10   0.01  -0.06     0.07   0.03  -0.06
    32   1     0.01  -0.05  -0.10     0.01   0.07  -0.03    -0.01   0.12  -0.14
    33   8    -0.04  -0.03   0.17    -0.08  -0.08   0.23     0.11  -0.01  -0.14
    34   8     0.02   0.08   0.03     0.26  -0.05   0.06     0.15  -0.03   0.07
    35  17     0.00  -0.03  -0.04    -0.07   0.13  -0.03    -0.06  -0.03  -0.01
    36   1    -0.01   0.08   0.04    -0.30  -0.24  -0.06    -0.14  -0.13  -0.01
    37   1    -0.05   0.05   0.30    -0.05   0.03   0.45     0.16  -0.10  -0.27
    38   1    -0.03   0.00   0.12    -0.04  -0.04   0.08     0.09   0.00  -0.10
    39   1     0.01   0.09   0.02    -0.24  -0.23   0.01    -0.12  -0.14   0.04
    40   1     0.03   0.18   0.05     0.01  -0.04   0.01    -0.10   0.14   0.05
    41   1    -0.03  -0.01   0.01    -0.06  -0.04   0.03    -0.01   0.06   0.01
    42   8    -0.02   0.01  -0.05    -0.09  -0.03   0.00     0.00   0.06   0.11
    43   1    -0.02   0.02  -0.06    -0.09  -0.02  -0.05     0.02   0.05   0.11
    44   1    -0.02  -0.05  -0.02     0.00  -0.02  -0.01    -0.05   0.00   0.01
    45   1     0.01  -0.01   0.00     0.00  -0.08  -0.02     0.02  -0.07   0.03
    46   1     0.03   0.00   0.02     0.01  -0.05   0.03     0.00  -0.04   0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --     63.7711                68.3191                73.3193
 Red. masses --      3.9392                 4.1584                 4.7371
 Frc consts  --      0.0094                 0.0114                 0.0150
 IR Inten    --      0.5947                37.4335                 4.5617
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.04   0.03     0.02   0.03  -0.01    -0.05  -0.01   0.03
     2   6    -0.06   0.04   0.00     0.08  -0.02   0.01    -0.12   0.02  -0.01
     3   6    -0.13   0.01  -0.09     0.05  -0.06   0.05    -0.13   0.05  -0.08
     4   1    -0.19   0.04  -0.09     0.03  -0.05   0.05    -0.14   0.04  -0.07
     5   1    -0.17   0.00  -0.13     0.10  -0.09   0.07    -0.18   0.07  -0.11
     6   1    -0.08  -0.04  -0.15     0.02  -0.07   0.08    -0.07   0.04  -0.12
     7   6     0.00   0.00   0.00     0.11  -0.04   0.02    -0.13   0.03  -0.03
     8   1     0.04   0.00   0.10     0.13  -0.03   0.03    -0.13   0.02   0.00
     9   1     0.07  -0.05  -0.07     0.10  -0.07   0.03    -0.10   0.05  -0.05
    10   1    -0.07   0.04  -0.03     0.13  -0.05   0.03    -0.17   0.04  -0.05
    11   6     0.03   0.02   0.07     0.04   0.02   0.01    -0.06   0.00   0.02
    12   8     0.05  -0.02   0.02     0.06   0.00  -0.04    -0.09   0.03   0.07
    13   7    -0.04   0.00   0.03     0.02   0.03  -0.09    -0.05  -0.02   0.10
    14   1    -0.06   0.02   0.04    -0.01  -0.02  -0.21    -0.03   0.03   0.22
    15   1    -0.06  -0.01   0.03     0.06   0.17  -0.10    -0.08  -0.13   0.12
    16  29     0.00  -0.03  -0.04    -0.01  -0.01  -0.04     0.02   0.02  -0.02
    17   1    -0.10   0.11   0.14     0.06  -0.08  -0.10     0.10  -0.12  -0.10
    18   1    -0.12   0.23  -0.16    -0.01  -0.22   0.16     0.06  -0.24   0.15
    19   1     0.02   0.06  -0.21    -0.10  -0.03   0.24     0.04  -0.06   0.24
    20   6    -0.05   0.13  -0.10    -0.04  -0.10   0.14     0.06  -0.14   0.14
    21   6    -0.02   0.04   0.04    -0.01  -0.01  -0.01     0.07  -0.05  -0.01
    22   1     0.13  -0.18   0.02    -0.10   0.25   0.07     0.05   0.18   0.10
    23   6     0.07  -0.08   0.15    -0.06   0.14  -0.07     0.05   0.07  -0.03
    24   1     0.15  -0.16   0.29    -0.10   0.23  -0.21     0.00   0.16  -0.17
    25   8     0.06   0.03  -0.07     0.01  -0.03   0.11     0.09  -0.04   0.10
    26   6     0.02   0.01  -0.03    -0.02  -0.01   0.00     0.07  -0.02  -0.03
    27   1    -0.09   0.16  -0.04    -0.03  -0.12   0.12     0.06  -0.18   0.15
    28   7     0.00   0.01  -0.07    -0.02  -0.01  -0.02     0.06   0.00  -0.06
    29   6     0.05   0.00  -0.01     0.00  -0.02   0.03     0.07  -0.02  -0.01
    30   8     0.05  -0.03   0.03     0.00  -0.02   0.00     0.08  -0.01  -0.09
    31   1     0.07   0.02  -0.06     0.03  -0.04   0.13     0.11  -0.05   0.11
    32   1     0.02   0.01   0.23    -0.03   0.05  -0.10     0.06  -0.04  -0.04
    33   8    -0.01   0.00   0.10     0.04   0.00   0.05    -0.06  -0.02  -0.01
    34   8    -0.10  -0.16  -0.08    -0.17  -0.13  -0.14    -0.15  -0.01   0.05
    35  17     0.03   0.03  -0.01    -0.05   0.10   0.01     0.13   0.04  -0.02
    36   1     0.04  -0.12  -0.09     0.23  -0.01  -0.09    -0.07   0.01   0.06
    37   1    -0.03   0.05   0.17     0.07   0.02   0.11    -0.14   0.02   0.01
    38   1     0.00  -0.01   0.07     0.06   0.02   0.00    -0.07  -0.05   0.06
    39   1     0.01  -0.15  -0.05     0.26  -0.01  -0.06    -0.10  -0.01   0.06
    40   1    -0.10   0.09   0.04     0.11   0.00  -0.02    -0.17   0.03   0.04
    41   1     0.00   0.08   0.02    -0.02   0.06   0.01     0.00  -0.03   0.00
    42   8     0.03   0.06   0.14     0.02   0.04   0.10    -0.05  -0.03  -0.06
    43   1     0.07   0.05   0.15     0.03   0.03   0.12    -0.07  -0.02  -0.06
    44   1     0.06   0.00  -0.04    -0.01  -0.03  -0.01     0.10  -0.03  -0.03
    45   1    -0.01   0.03  -0.06    -0.05  -0.02  -0.02     0.04   0.02  -0.05
    46   1    -0.01   0.01  -0.08    -0.01   0.00  -0.01     0.06   0.00  -0.07
                     10                     11                     12
                      A                      A                      A
 Frequencies --     87.3324                99.9755               107.9207
 Red. masses --      5.6122                 6.8471                 4.6646
 Frc consts  --      0.0252                 0.0403                 0.0320
 IR Inten    --     28.7863                32.0723                14.4499
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02  -0.01    -0.03   0.05  -0.04    -0.01  -0.03   0.01
     2   6     0.03   0.00   0.01     0.02  -0.01  -0.03    -0.04  -0.02   0.00
     3   6     0.04  -0.01   0.06     0.01  -0.06   0.07    -0.04  -0.02   0.00
     4   1     0.06   0.00   0.03     0.00  -0.06   0.08    -0.04  -0.03   0.01
     5   1     0.08   0.00   0.09     0.06  -0.11   0.09    -0.05  -0.03  -0.01
     6   1     0.00  -0.01   0.09    -0.05  -0.05   0.11    -0.03  -0.01  -0.01
     7   6     0.03  -0.01   0.04     0.04  -0.01  -0.06    -0.05  -0.02  -0.02
     8   1     0.03   0.00   0.02     0.06   0.02  -0.14    -0.05  -0.01  -0.04
     9   1     0.00  -0.02   0.06     0.00   0.01  -0.03    -0.05   0.01  -0.02
    10   1     0.06  -0.01   0.06     0.09  -0.08  -0.06    -0.05  -0.03  -0.03
    11   6    -0.04   0.02   0.02    -0.11   0.08  -0.07    -0.03  -0.02  -0.05
    12   8    -0.10   0.05   0.14    -0.11   0.15  -0.12     0.01   0.02  -0.17
    13   7    -0.01   0.03  -0.06     0.01   0.12  -0.04     0.00  -0.03   0.06
    14   1    -0.03  -0.01  -0.15     0.01   0.06  -0.16     0.01  -0.01   0.10
    15   1     0.01   0.13  -0.08     0.12   0.25  -0.04     0.01  -0.07   0.07
    16  29     0.01  -0.06  -0.01    -0.01   0.08   0.07    -0.02   0.04   0.03
    17   1     0.03   0.08   0.07     0.09  -0.01   0.00    -0.04   0.04   0.04
    18   1    -0.04   0.12  -0.09     0.14   0.01  -0.01    -0.04   0.07  -0.02
    19   1    -0.04   0.03  -0.14     0.12  -0.02  -0.03    -0.04   0.03  -0.04
    20   6    -0.02   0.09  -0.08     0.12  -0.01  -0.03    -0.03   0.05  -0.01
    21   6     0.03   0.03   0.01     0.08  -0.02  -0.01    -0.02   0.03   0.02
    22   1     0.04  -0.07  -0.04     0.03  -0.07  -0.06     0.00  -0.02   0.01
    23   6     0.06   0.00   0.05     0.06  -0.05  -0.04    -0.01   0.00   0.04
    24   1     0.13  -0.05   0.14     0.05  -0.06  -0.01     0.01  -0.02   0.07
    25   8     0.12   0.00  -0.02     0.05   0.03  -0.11    -0.01   0.01   0.04
    26   6     0.04  -0.03   0.01     0.05  -0.02   0.03    -0.02   0.02   0.01
    27   1    -0.04   0.15  -0.07     0.13  -0.02  -0.05    -0.04   0.07  -0.01
    28   7     0.03  -0.11   0.03     0.06   0.00   0.05    -0.01  -0.03   0.04
    29   6     0.10  -0.03  -0.03     0.04  -0.03   0.06    -0.01   0.04  -0.05
    30   8     0.11  -0.05  -0.07     0.05  -0.08   0.22    -0.01   0.08  -0.16
    31   1     0.15   0.00  -0.05     0.04   0.02  -0.09    -0.01   0.02   0.00
    32   1     0.03   0.11   0.07     0.07  -0.02  -0.06    -0.02   0.03   0.05
    33   8     0.10  -0.13  -0.07    -0.02  -0.04  -0.02     0.33  -0.13   0.06
    34   8    -0.17   0.12   0.13    -0.13  -0.21   0.04    -0.04  -0.01  -0.03
    35  17    -0.15   0.10  -0.03     0.00  -0.11  -0.07     0.04  -0.01   0.04
    36   1     0.16   0.28   0.33     0.27  -0.11   0.03    -0.18  -0.09  -0.13
    37   1     0.12  -0.20  -0.17    -0.02   0.05   0.15     0.58  -0.07   0.32
    38   1     0.04  -0.07   0.06    -0.02   0.02  -0.08     0.31   0.18  -0.10
    39   1     0.07   0.31   0.09     0.29  -0.16   0.15     0.06  -0.05   0.03
    40   1     0.06   0.00  -0.01     0.05  -0.03  -0.06    -0.05  -0.04   0.01
    41   1    -0.04   0.02   0.01    -0.04   0.01  -0.03     0.00  -0.07   0.00
    42   8    -0.02   0.00  -0.09    -0.19   0.03  -0.04    -0.09  -0.05  -0.01
    43   1    -0.05   0.01  -0.05    -0.23   0.05  -0.06    -0.09  -0.04  -0.07
    44   1     0.02  -0.01   0.03     0.04  -0.03   0.03    -0.03   0.06   0.04
    45   1     0.04  -0.15   0.02     0.07  -0.01   0.05    -0.01  -0.09   0.03
    46   1     0.00  -0.11   0.07     0.09   0.00   0.07    -0.01  -0.03   0.10
                     13                     14                     15
                      A                      A                      A
 Frequencies --    120.6998               124.7564               138.6386
 Red. masses --      6.7125                 7.1999                 5.4794
 Frc consts  --      0.0576                 0.0660                 0.0621
 IR Inten    --     20.6927                 5.9856                10.9103
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02  -0.03     0.01  -0.10   0.07    -0.01   0.02   0.00
     2   6     0.01  -0.02  -0.03    -0.04  -0.05   0.06     0.02  -0.03   0.00
     3   6     0.01  -0.03   0.00    -0.01  -0.01   0.01     0.03  -0.04   0.04
     4   1     0.00  -0.02  -0.01     0.02  -0.02   0.01     0.04  -0.03   0.01
     5   1     0.04  -0.04   0.02    -0.04   0.03   0.00     0.07  -0.03   0.07
     6   1    -0.02  -0.05   0.02     0.02   0.00  -0.01    -0.02  -0.06   0.07
     7   6     0.03  -0.02  -0.03    -0.08  -0.03   0.06     0.04  -0.03  -0.02
     8   1     0.04  -0.01  -0.05    -0.10  -0.05   0.06     0.05  -0.01  -0.05
     9   1     0.02  -0.02  -0.03    -0.08  -0.02   0.07     0.02  -0.03   0.00
    10   1     0.04  -0.04  -0.03    -0.08  -0.02   0.07     0.06  -0.06  -0.01
    11   6    -0.03   0.02   0.00     0.02  -0.09   0.05    -0.02   0.01   0.07
    12   8    -0.07   0.03   0.10    -0.01  -0.06   0.12    -0.12   0.00   0.31
    13   7    -0.02   0.02  -0.06     0.01  -0.11   0.09     0.00   0.04  -0.03
    14   1    -0.02   0.01  -0.08     0.09  -0.02   0.30     0.03   0.04  -0.02
    15   1    -0.03   0.03  -0.06    -0.11  -0.29   0.11    -0.01   0.04  -0.03
    16  29    -0.03  -0.01  -0.05     0.02   0.07  -0.07    -0.02   0.08  -0.01
    17   1    -0.06   0.01   0.00     0.03  -0.02  -0.03    -0.03   0.01   0.01
    18   1    -0.19  -0.05   0.00     0.10  -0.01   0.02    -0.03   0.01   0.00
    19   1    -0.23  -0.01   0.00     0.15   0.00   0.04    -0.04   0.01  -0.01
    20   6    -0.18   0.00   0.00     0.10  -0.02   0.02    -0.03   0.01   0.00
    21   6    -0.09   0.01   0.00     0.04   0.00  -0.01    -0.03   0.01   0.00
    22   1    -0.09   0.07   0.03     0.06   0.01   0.01    -0.02  -0.01   0.00
    23   6    -0.07   0.07   0.03     0.03  -0.02  -0.02    -0.02   0.00   0.01
    24   1    -0.02   0.08   0.02    -0.01  -0.01  -0.06    -0.02   0.00   0.02
    25   8    -0.02  -0.02  -0.08    -0.01   0.03  -0.01    -0.03   0.00   0.01
    26   6    -0.06  -0.06  -0.04     0.03   0.03   0.00    -0.02   0.01   0.00
    27   1    -0.20   0.07   0.01     0.11  -0.08   0.03    -0.04   0.02  -0.01
    28   7    -0.06   0.00  -0.09     0.03   0.09  -0.04    -0.01   0.00   0.01
    29   6    -0.04  -0.10   0.08     0.00   0.02   0.06    -0.03   0.02  -0.03
    30   8    -0.03  -0.18   0.28     0.00   0.00   0.17    -0.03   0.04  -0.10
    31   1     0.00  -0.05   0.00    -0.03   0.01   0.04    -0.03   0.01  -0.02
    32   1    -0.08   0.11   0.05     0.05  -0.08  -0.03    -0.03   0.01   0.02
    33   8     0.19   0.01   0.05     0.21   0.20   0.10     0.03  -0.14  -0.01
    34   8     0.04   0.13   0.05    -0.07   0.00  -0.06     0.16  -0.23  -0.04
    35  17     0.19   0.03   0.02    -0.18  -0.04  -0.14     0.02   0.03  -0.01
    36   1     0.11   0.22   0.24     0.00   0.03  -0.02     0.04  -0.38  -0.37
    37   1     0.24   0.06   0.16     0.26   0.10  -0.04     0.00  -0.14  -0.02
    38   1     0.13   0.18   0.12     0.19   0.23   0.15    -0.01  -0.11   0.07
    39   1    -0.23   0.20  -0.10    -0.24  -0.04  -0.10    -0.05  -0.56   0.11
    40   1     0.03  -0.02  -0.04    -0.06  -0.06   0.07     0.04  -0.04  -0.02
    41   1    -0.03   0.03  -0.02     0.03  -0.10   0.06    -0.01   0.04   0.00
    42   8     0.00   0.01  -0.08     0.06  -0.11  -0.06     0.09   0.02  -0.14
    43   1    -0.02   0.02  -0.06     0.05  -0.11  -0.08     0.07   0.02  -0.07
    44   1    -0.03  -0.14  -0.08     0.05   0.00  -0.03    -0.03   0.03   0.01
    45   1    -0.09   0.04  -0.08     0.00   0.10  -0.03    -0.02  -0.04   0.00
    46   1    -0.02   0.01  -0.13     0.07   0.09  -0.04     0.00   0.00   0.05
                     16                     17                     18
                      A                      A                      A
 Frequencies --    141.8394               162.4462               174.6760
 Red. masses --      4.0656                 1.4116                 5.4144
 Frc consts  --      0.0482                 0.0219                 0.0973
 IR Inten    --     90.3093               113.3690                 1.7792
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02  -0.03     0.00   0.01   0.00     0.08  -0.01   0.06
     2   6     0.01  -0.01  -0.02     0.01   0.00   0.00     0.03  -0.01   0.02
     3   6     0.00  -0.03   0.02     0.00  -0.02   0.01     0.02  -0.02   0.01
     4   1    -0.01  -0.02   0.00     0.00  -0.01   0.00     0.02  -0.03   0.04
     5   1     0.04  -0.05   0.05     0.02  -0.02   0.02    -0.01  -0.03  -0.02
     6   1    -0.04  -0.05   0.05    -0.02  -0.02   0.02     0.06   0.01  -0.01
     7   6     0.02  -0.02  -0.02     0.01  -0.01  -0.02     0.05   0.00  -0.05
     8   1     0.03  -0.01  -0.03     0.02  -0.01   0.00     0.07   0.01  -0.04
     9   1     0.02  -0.02  -0.02     0.03  -0.01  -0.03     0.09   0.02  -0.08
    10   1     0.03  -0.03  -0.02     0.00  -0.01  -0.03     0.00  -0.03  -0.09
    11   6    -0.03   0.03  -0.02     0.00   0.01   0.01     0.05   0.01   0.01
    12   8    -0.05   0.04  -0.01    -0.01   0.02   0.03     0.06   0.05  -0.04
    13   7    -0.03   0.02  -0.05    -0.01   0.01  -0.01     0.08   0.00   0.13
    14   1    -0.06  -0.01  -0.13    -0.02   0.00  -0.04     0.13   0.05   0.26
    15   1     0.01   0.10  -0.05     0.00   0.03  -0.01     0.06  -0.12   0.15
    16  29    -0.02  -0.06   0.02    -0.01  -0.04   0.02     0.00   0.12   0.05
    17   1    -0.01  -0.01   0.00    -0.02  -0.01  -0.02    -0.02  -0.01   0.00
    18   1     0.01   0.00  -0.02    -0.01  -0.01  -0.01    -0.22  -0.13  -0.01
    19   1     0.03  -0.01  -0.02     0.03   0.00   0.01    -0.42  -0.07  -0.05
    20   6     0.01  -0.01  -0.01     0.00  -0.01   0.00    -0.25  -0.02  -0.04
    21   6     0.00  -0.02  -0.01     0.00   0.00  -0.01    -0.05  -0.03  -0.02
    22   1     0.00  -0.04  -0.02     0.04   0.02   0.03    -0.04   0.05   0.04
    23   6     0.00  -0.03  -0.01     0.01  -0.01   0.00     0.00   0.07   0.06
    24   1     0.00  -0.04   0.00    -0.01   0.01  -0.02     0.11   0.07   0.07
    25   8     0.02   0.00   0.01     0.01   0.00   0.01     0.06  -0.11  -0.04
    26   6     0.00   0.00   0.00     0.00   0.01  -0.03     0.00  -0.12  -0.07
    27   1     0.02  -0.02  -0.01     0.00  -0.03   0.02    -0.26   0.17  -0.08
    28   7    -0.01  -0.02   0.01     0.00   0.03  -0.04     0.02  -0.09  -0.06
    29   6     0.01   0.00  -0.04     0.00   0.01  -0.02     0.03  -0.14  -0.07
    30   8     0.02   0.00  -0.11     0.01   0.01  -0.04     0.04  -0.13  -0.12
    31   1     0.04   0.00  -0.01     0.01   0.00   0.02     0.09  -0.11  -0.06
    32   1     0.00  -0.03  -0.01     0.01  -0.05   0.02    -0.04   0.16   0.11
    33   8     0.05   0.33   0.14     0.03   0.06  -0.06    -0.07   0.11   0.00
    34   8     0.02  -0.10   0.09     0.02  -0.02   0.04    -0.02   0.01   0.01
    35  17     0.03   0.02   0.02    -0.02   0.00   0.01    -0.06  -0.03   0.00
    36   1    -0.09  -0.15   0.02    -0.05  -0.05   0.03     0.02   0.01  -0.02
    37   1     0.22  -0.22  -0.72    -0.14   0.57   0.72    -0.11   0.11  -0.03
    38   1     0.09   0.10   0.17     0.01   0.25  -0.10    -0.05   0.05  -0.02
    39   1     0.05  -0.14   0.13    -0.04  -0.04   0.04    -0.02  -0.02   0.03
    40   1     0.03  -0.01  -0.03     0.01  -0.01   0.00     0.00  -0.03   0.05
    41   1    -0.04   0.02  -0.02     0.00   0.02   0.00     0.11  -0.04   0.04
    42   8    -0.04   0.01  -0.06     0.00   0.01  -0.02     0.02  -0.03  -0.01
    43   1    -0.05   0.02  -0.06     0.00   0.01  -0.02     0.01  -0.02  -0.06
    44   1    -0.01   0.01   0.01     0.02   0.00  -0.03     0.00  -0.14  -0.08
    45   1     0.01  -0.03   0.01     0.02   0.09  -0.03     0.04  -0.08  -0.06
    46   1    -0.01  -0.02   0.03    -0.01   0.03  -0.10     0.07  -0.08  -0.05
                     19                     20                     21
                      A                      A                      A
 Frequencies --    188.5355               193.9603               201.2681
 Red. masses --      5.6203                 3.0356                 2.5644
 Frc consts  --      0.1177                 0.0673                 0.0612
 IR Inten    --     28.1635                43.4383                22.7428
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.06   0.08     0.04  -0.02   0.02    -0.02   0.04   0.07
     2   6     0.02   0.03   0.03     0.01   0.01   0.01    -0.02  -0.03   0.05
     3   6    -0.02  -0.01   0.03     0.02   0.04  -0.04    -0.06  -0.10   0.12
     4   1    -0.05   0.00   0.06     0.02   0.01   0.02    -0.10  -0.02  -0.04
     5   1    -0.03  -0.04   0.01    -0.07   0.04  -0.11     0.11  -0.09   0.26
     6   1    -0.01  -0.01   0.02     0.10   0.09  -0.09    -0.23  -0.24   0.21
     7   6     0.06   0.03  -0.08    -0.01   0.02   0.01     0.03  -0.03  -0.09
     8   1     0.10   0.04  -0.01    -0.02   0.01   0.03     0.09  -0.05   0.13
     9   1     0.17   0.05  -0.17     0.00   0.02   0.00     0.26  -0.05  -0.29
    10   1    -0.05   0.00  -0.16    -0.03   0.04   0.01    -0.21   0.01  -0.23
    11   6    -0.03   0.09   0.02     0.01  -0.01   0.02     0.05   0.03  -0.01
    12   8    -0.07   0.21   0.03    -0.01   0.04   0.02     0.08   0.01  -0.07
    13   7     0.08   0.06   0.12     0.04  -0.02   0.03    -0.05   0.01   0.06
    14   1     0.08   0.10   0.21     0.06   0.00   0.09    -0.04   0.04   0.12
    15   1     0.01  -0.04   0.13     0.00  -0.07   0.03    -0.11  -0.06   0.06
    16  29     0.14  -0.10  -0.01     0.06  -0.01  -0.05    -0.01   0.00  -0.02
    17   1    -0.05   0.01  -0.02     0.05   0.02   0.07     0.02   0.00   0.02
    18   1    -0.07  -0.03   0.01     0.02   0.02   0.05     0.02   0.03   0.00
    19   1    -0.09   0.01   0.03    -0.13  -0.01  -0.02     0.06   0.01   0.01
    20   6    -0.07   0.01   0.01    -0.03   0.03   0.00     0.03   0.00   0.01
    21   6    -0.03   0.02  -0.01    -0.01   0.00   0.05     0.00   0.00   0.02
    22   1     0.08   0.11   0.11    -0.31  -0.17  -0.22    -0.11  -0.09  -0.10
    23   6    -0.01   0.03   0.03    -0.09   0.00  -0.03    -0.03  -0.01  -0.02
    24   1    -0.07   0.09  -0.07     0.04  -0.12   0.17     0.03  -0.07   0.08
    25   8    -0.09  -0.03   0.01    -0.07  -0.01  -0.04    -0.01   0.02   0.00
    26   6    -0.01   0.02  -0.04    -0.03  -0.04   0.12    -0.01   0.00   0.04
    27   1    -0.07   0.03   0.01    -0.01   0.11  -0.07     0.03  -0.02   0.02
    28   7     0.00   0.06  -0.06    -0.01  -0.06   0.14    -0.01  -0.02   0.05
    29   6    -0.05   0.02   0.00    -0.05  -0.01   0.02    -0.01   0.01   0.02
    30   8    -0.07   0.05   0.04    -0.06   0.02  -0.04    -0.01   0.01   0.01
    31   1    -0.13  -0.04   0.05    -0.10   0.03  -0.13    -0.01   0.03  -0.02
    32   1    -0.01  -0.10   0.06    -0.07   0.31  -0.14    -0.02   0.12  -0.06
    33   8    -0.01  -0.05   0.03    -0.01   0.05  -0.03    -0.03  -0.02  -0.01
    34   8    -0.01   0.00  -0.14    -0.02  -0.07   0.08    -0.06   0.01   0.05
    35  17    -0.06  -0.04   0.03     0.04   0.04  -0.07     0.02   0.02  -0.03
    36   1    -0.30  -0.08  -0.16     0.33   0.04   0.15    -0.29  -0.06   0.03
    37   1     0.10  -0.22  -0.20    -0.08   0.21   0.20    -0.01  -0.02   0.00
    38   1    -0.01  -0.05   0.05     0.00   0.08  -0.06     0.00  -0.05  -0.08
    39   1    -0.27  -0.05  -0.20     0.18  -0.01   0.12    -0.20  -0.03   0.03
    40   1    -0.02   0.01   0.06    -0.02   0.01   0.03    -0.03  -0.07   0.05
    41   1     0.10   0.01   0.06     0.05  -0.03   0.01    -0.02   0.06   0.07
    42   8    -0.12  -0.02  -0.08    -0.05  -0.05   0.04     0.12   0.06  -0.10
    43   1    -0.22   0.03  -0.13    -0.09  -0.03   0.05     0.20   0.04  -0.21
    44   1     0.01   0.00  -0.06    -0.07   0.00   0.14    -0.03   0.01   0.05
    45   1     0.03   0.14  -0.04    -0.06  -0.14   0.12    -0.03  -0.05   0.04
    46   1    -0.05   0.05  -0.13     0.01  -0.05   0.21    -0.01  -0.02   0.08
                     22                     23                     24
                      A                      A                      A
 Frequencies --    209.3143               215.8949               219.0752
 Red. masses --      2.4075                 1.2624                 1.2126
 Frc consts  --      0.0621                 0.0347                 0.0343
 IR Inten    --      4.1175               126.3480                 0.5588
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.01  -0.01    -0.03   0.00   0.03     0.01  -0.02  -0.01
     2   6     0.03   0.00  -0.01    -0.04  -0.01   0.03     0.01   0.00   0.00
     3   6     0.05   0.02  -0.03    -0.05  -0.02   0.04     0.05   0.04   0.00
     4   1     0.07   0.00   0.00    -0.06   0.01  -0.03     0.10   0.04  -0.04
     5   1     0.02   0.03  -0.05     0.01   0.00   0.10     0.07   0.09   0.03
     6   1     0.08   0.06  -0.04    -0.11  -0.08   0.07     0.04   0.05   0.01
     7   6     0.03   0.00  -0.01    -0.05   0.00   0.00     0.00   0.01  -0.02
     8   1     0.04  -0.02   0.10    -0.03  -0.04   0.14     0.05  -0.11   0.48
     9   1     0.11  -0.03  -0.09     0.07  -0.02  -0.11     0.38  -0.10  -0.36
    10   1    -0.06   0.06  -0.05    -0.18   0.06  -0.06    -0.43   0.27  -0.19
    11   6     0.03  -0.01   0.00    -0.01   0.00   0.00    -0.01  -0.01   0.01
    12   8     0.04   0.00  -0.02     0.00  -0.01  -0.02    -0.02   0.00   0.02
    13   7     0.01  -0.04   0.00    -0.02   0.01   0.01     0.01  -0.01  -0.02
    14   1     0.00  -0.02   0.02    -0.01   0.00  -0.03     0.00  -0.03  -0.05
    15   1     0.01  -0.06   0.01    -0.01   0.06   0.00     0.03   0.02  -0.02
    16  29     0.00   0.00   0.02     0.01   0.00  -0.01    -0.01   0.00   0.01
    17   1    -0.08   0.01  -0.01     0.00   0.01   0.01    -0.01  -0.01  -0.02
    18   1     0.02   0.00   0.03     0.06  -0.01   0.04    -0.05   0.01  -0.04
    19   1    -0.11   0.00  -0.02    -0.11  -0.01  -0.02     0.10   0.01   0.01
    20   6    -0.03   0.01  -0.02    -0.01   0.02  -0.02     0.01  -0.02   0.01
    21   6    -0.04   0.01  -0.02     0.00   0.01   0.00     0.00   0.00  -0.01
    22   1     0.27   0.25   0.31     0.16   0.16   0.19    -0.08  -0.10  -0.11
    23   6     0.00  -0.01   0.03     0.01   0.00   0.01     0.00   0.00  -0.01
    24   1    -0.25   0.17  -0.28    -0.14   0.11  -0.18     0.09  -0.07   0.11
    25   8    -0.05   0.01   0.00     0.00  -0.01  -0.01     0.02   0.01   0.01
    26   6    -0.02   0.03  -0.04     0.01   0.00   0.00     0.00   0.01  -0.02
    27   1    -0.01   0.05  -0.09     0.02   0.09  -0.11    -0.02  -0.08   0.09
    28   7    -0.01   0.06  -0.04     0.01  -0.01   0.01    -0.01   0.01  -0.03
    29   6    -0.04   0.02  -0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    30   8    -0.04   0.01   0.01     0.00   0.01  -0.01     0.01  -0.01   0.00
    31   1    -0.06   0.00   0.04    -0.01  -0.01  -0.01     0.03   0.00   0.02
    32   1     0.02  -0.48   0.11     0.03  -0.27   0.05    -0.02   0.16  -0.02
    33   8     0.01  -0.06   0.01     0.00   0.01   0.00     0.01  -0.01   0.01
    34   8    -0.04  -0.06   0.19     0.06  -0.01  -0.03     0.02   0.00  -0.01
    35  17     0.01   0.03  -0.08     0.00   0.00   0.01     0.00   0.00   0.00
    36   1    -0.11  -0.08   0.18     0.65   0.20   0.12     0.04   0.01  -0.01
    37   1     0.02  -0.13  -0.11    -0.01   0.02   0.01     0.02  -0.03  -0.02
    38   1    -0.01  -0.08   0.05     0.00   0.01   0.00     0.00   0.01   0.02
    39   1    -0.07  -0.08   0.19     0.29   0.11  -0.03     0.03   0.00   0.00
    40   1     0.03   0.00  -0.01    -0.05  -0.03   0.03     0.00  -0.01   0.00
    41   1     0.03   0.00  -0.01    -0.03   0.00   0.04     0.00  -0.02   0.00
    42   8     0.01  -0.02   0.04     0.00   0.00  -0.02    -0.04  -0.03   0.03
    43   1     0.00  -0.01   0.06     0.02   0.00  -0.06    -0.07  -0.02   0.05
    44   1    -0.01   0.02  -0.05     0.00   0.00   0.01     0.00   0.00  -0.02
    45   1     0.03   0.11  -0.03     0.00  -0.03   0.01     0.00   0.03  -0.02
    46   1    -0.02   0.06  -0.08     0.01  -0.01   0.03    -0.01   0.01  -0.04
                     25                     26                     27
                      A                      A                      A
 Frequencies --    224.6468               235.6773               250.0831
 Red. masses --      1.5695                 3.1028                 7.4869
 Frc consts  --      0.0467                 0.1015                 0.2759
 IR Inten    --     48.5061                11.6998                56.7247
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.02    -0.06  -0.01  -0.03     0.02   0.00   0.09
     2   6    -0.01   0.00   0.01    -0.04  -0.01  -0.01    -0.01  -0.02   0.06
     3   6    -0.03  -0.02   0.01    -0.02  -0.01   0.02    -0.02   0.00  -0.01
     4   1    -0.06  -0.02   0.02    -0.01   0.04  -0.11    -0.01  -0.09   0.22
     5   1    -0.03  -0.04   0.01     0.09   0.04   0.12    -0.25  -0.06  -0.21
     6   1    -0.03  -0.04   0.01    -0.13  -0.10   0.07     0.20   0.18  -0.13
     7   6    -0.01   0.00   0.00    -0.07  -0.01   0.04    -0.02  -0.01   0.00
     8   1    -0.02   0.03  -0.15    -0.08  -0.06   0.15    -0.02   0.01  -0.06
     9   1    -0.12   0.04   0.10    -0.01  -0.05  -0.02    -0.03   0.04   0.02
    10   1     0.11  -0.09   0.05    -0.14   0.08   0.03     0.00  -0.06  -0.01
    11   6     0.01   0.00   0.00    -0.02  -0.03  -0.01     0.02   0.01   0.05
    12   8     0.02   0.01  -0.03    -0.01  -0.08  -0.01     0.01   0.05   0.02
    13   7     0.00   0.00   0.03    -0.03   0.02  -0.07     0.03   0.02   0.04
    14   1    -0.01   0.00   0.02    -0.05  -0.04  -0.22     0.02  -0.03  -0.08
    15   1     0.01   0.01   0.02     0.04   0.16  -0.09     0.07   0.14   0.02
    16  29     0.01  -0.01   0.02     0.03  -0.02   0.06    -0.03  -0.05   0.15
    17   1    -0.04  -0.02  -0.05     0.13   0.04   0.02    -0.10  -0.03   0.01
    18   1    -0.15   0.01  -0.09     0.03  -0.08   0.09     0.01   0.03  -0.01
    19   1     0.18   0.02   0.04    -0.26  -0.01   0.03     0.04  -0.02  -0.02
    20   6    -0.02  -0.03   0.03    -0.05   0.03   0.01     0.00  -0.02  -0.01
    21   6    -0.02   0.00  -0.03     0.08   0.02   0.02    -0.07  -0.03   0.01
    22   1    -0.15  -0.17  -0.21    -0.01   0.05  -0.03    -0.05  -0.05   0.02
    23   6     0.00   0.02   0.00     0.09   0.12   0.03    -0.10  -0.10  -0.03
    24   1     0.20  -0.11   0.22     0.21   0.07   0.11    -0.20  -0.07  -0.08
    25   8    -0.02   0.01   0.03    -0.10  -0.13  -0.05     0.08   0.10   0.02
    26   6    -0.01   0.03  -0.06     0.08  -0.04   0.01    -0.07   0.00   0.03
    27   1    -0.08  -0.16   0.21    -0.03   0.20  -0.09     0.01  -0.07  -0.02
    28   7     0.00   0.07  -0.09     0.09   0.02  -0.02    -0.05  -0.02   0.06
    29   6    -0.02   0.02  -0.02    -0.02  -0.03   0.01     0.01   0.00   0.01
    30   8    -0.02   0.01  -0.01    -0.06   0.08   0.03     0.05  -0.09   0.00
    31   1    -0.02  -0.01   0.07    -0.20  -0.09  -0.07     0.18   0.08   0.02
    32   1    -0.04   0.34  -0.01     0.06   0.28   0.04    -0.07  -0.21  -0.05
    33   8     0.01  -0.04   0.01     0.02   0.01   0.01    -0.02   0.00   0.00
    34   8     0.04  -0.03   0.06    -0.01   0.02  -0.03     0.06   0.09  -0.24
    35  17    -0.01   0.00  -0.03     0.01   0.02  -0.08     0.06   0.11  -0.25
    36   1     0.47   0.13   0.19    -0.35  -0.12  -0.17    -0.05   0.06  -0.26
    37   1     0.02  -0.11  -0.10    -0.09   0.05   0.00     0.12  -0.02   0.05
    38   1    -0.01  -0.05   0.07     0.03  -0.07   0.06     0.02   0.06  -0.15
    39   1     0.15   0.05   0.05     0.19   0.01   0.04     0.13   0.13  -0.23
    40   1    -0.02   0.00   0.02    -0.02  -0.01  -0.03    -0.06  -0.04   0.10
    41   1     0.00   0.00   0.02    -0.07   0.01  -0.02     0.01   0.00   0.10
    42   8     0.02   0.01  -0.01     0.02   0.02   0.00     0.01  -0.04  -0.04
    43   1     0.03   0.00  -0.04     0.07   0.00   0.01     0.00  -0.02  -0.10
    44   1     0.03   0.00  -0.07     0.10  -0.07  -0.01    -0.10   0.02   0.04
    45   1     0.03   0.16  -0.06     0.10   0.08   0.00    -0.02  -0.01   0.06
    46   1    -0.02   0.07  -0.16     0.10   0.02  -0.07    -0.08  -0.02   0.05
                     28                     29                     30
                      A                      A                      A
 Frequencies --    266.1754               275.3952               282.6931
 Red. masses --      1.3463                 1.6027                 1.2475
 Frc consts  --      0.0562                 0.0716                 0.0587
 IR Inten    --      6.0632               100.2613                 4.1623
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.07    -0.01  -0.01   0.02     0.01   0.00   0.00
     2   6    -0.01  -0.03   0.05    -0.02  -0.02   0.01     0.00   0.01   0.00
     3   6     0.01   0.01  -0.01    -0.02  -0.01   0.00     0.00   0.00   0.00
     4   1     0.06  -0.19   0.45    -0.03   0.01  -0.05    -0.01   0.03  -0.08
     5   1    -0.38  -0.12  -0.36    -0.01   0.02   0.02     0.05   0.02   0.05
     6   1     0.37   0.39  -0.18    -0.04  -0.05   0.00    -0.05  -0.06   0.02
     7   6     0.02  -0.03  -0.01    -0.06  -0.01   0.03     0.00   0.01   0.00
     8   1     0.04  -0.03   0.04    -0.08  -0.03   0.04     0.00   0.01  -0.03
     9   1     0.08  -0.03  -0.06    -0.06   0.00   0.02    -0.01   0.02   0.01
    10   1    -0.04  -0.04  -0.05    -0.07   0.03   0.03     0.02   0.00   0.00
    11   6     0.00   0.01   0.02    -0.01  -0.01   0.02     0.01   0.00   0.01
    12   8     0.01   0.02  -0.02     0.00  -0.02   0.01     0.00   0.01   0.01
    13   7    -0.02   0.02  -0.01     0.02   0.03  -0.03     0.01  -0.01   0.01
    14   1    -0.01  -0.01  -0.08     0.03  -0.02  -0.14     0.01   0.00   0.03
    15   1    -0.02   0.10  -0.03     0.07   0.16  -0.04     0.01  -0.02   0.02
    16  29    -0.03   0.00  -0.02     0.05   0.02  -0.01    -0.01   0.00   0.00
    17   1     0.04   0.01   0.00    -0.07  -0.02  -0.01     0.01   0.04   0.01
    18   1     0.01   0.01   0.00    -0.07  -0.01  -0.04    -0.29   0.27  -0.31
    19   1     0.03   0.01   0.00     0.01  -0.02  -0.01     0.55   0.09  -0.10
    20   6     0.02   0.01   0.00    -0.04  -0.02  -0.01     0.03   0.04   0.00
    21   6     0.03   0.01   0.00    -0.05  -0.02  -0.01     0.00   0.03   0.00
    22   1     0.03   0.03   0.01    -0.04  -0.04  -0.01     0.06   0.16   0.12
    23   6     0.03   0.03   0.01    -0.05  -0.05  -0.02     0.00   0.06   0.01
    24   1     0.05   0.03   0.00    -0.08  -0.04  -0.02    -0.06   0.13  -0.11
    25   8    -0.02  -0.03  -0.01     0.03   0.05   0.01    -0.03  -0.06  -0.02
    26   6     0.02  -0.01   0.00    -0.03   0.01  -0.02     0.00  -0.02   0.01
    27   1     0.01   0.01   0.01    -0.05  -0.05   0.03    -0.11  -0.25   0.40
    28   7     0.01  -0.01  -0.01    -0.02   0.02  -0.02     0.00  -0.05   0.02
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03   0.00
    30   8    -0.01   0.02   0.01     0.01  -0.04   0.01    -0.01  -0.01   0.00
    31   1    -0.05  -0.02  -0.01     0.07   0.03   0.02    -0.06  -0.05  -0.03
    32   1     0.03   0.04   0.01    -0.05  -0.07  -0.03     0.01  -0.07   0.03
    33   8    -0.01   0.00   0.00    -0.01   0.00   0.00    -0.01   0.01   0.00
    34   8     0.00   0.00   0.02    -0.01   0.01   0.04     0.00   0.01   0.00
    35  17     0.00  -0.01   0.02    -0.01  -0.01   0.02     0.01   0.01  -0.01
    36   1    -0.05  -0.03  -0.03    -0.38  -0.16  -0.18    -0.04  -0.02  -0.05
    37   1     0.02  -0.01  -0.01     0.12  -0.03   0.02     0.05   0.01   0.03
    38   1     0.01  -0.01  -0.03     0.01   0.06  -0.10     0.01   0.04  -0.08
    39   1     0.18   0.02   0.07     0.72   0.11   0.25     0.14   0.01   0.04
    40   1    -0.03  -0.05   0.07    -0.03  -0.03   0.02     0.00   0.01   0.00
    41   1    -0.05   0.02   0.09    -0.02   0.00   0.02     0.02   0.00   0.00
    42   8     0.02   0.00  -0.04     0.02   0.01  -0.01     0.00  -0.01   0.00
    43   1     0.04   0.00  -0.10     0.05   0.00  -0.03    -0.02  -0.01   0.01
    44   1     0.03  -0.01   0.00    -0.02   0.02  -0.01    -0.03  -0.02   0.00
    45   1     0.00  -0.01  -0.01    -0.01   0.05  -0.01     0.00  -0.09   0.01
    46   1     0.01  -0.01  -0.01    -0.04   0.02  -0.05     0.00  -0.05   0.06
                     31                     32                     33
                      A                      A                      A
 Frequencies --    292.2097               299.2346               317.0590
 Red. masses --      1.9925                 1.1711                 2.4861
 Frc consts  --      0.1002                 0.0618                 0.1472
 IR Inten    --      2.8154               155.7634                20.8087
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.00  -0.02     0.00   0.00   0.00    -0.01   0.00  -0.01
     2   6    -0.03  -0.04  -0.01     0.00   0.00   0.00    -0.01  -0.01  -0.01
     3   6     0.00  -0.01   0.01     0.00   0.00  -0.01     0.00   0.00   0.00
     4   1     0.04  -0.09   0.17     0.01   0.01  -0.03     0.02  -0.02   0.03
     5   1    -0.13  -0.06  -0.11     0.02   0.01   0.01    -0.01  -0.01  -0.01
     6   1     0.12   0.15  -0.03    -0.01  -0.02   0.00     0.02   0.03   0.00
     7   6    -0.06  -0.04   0.04    -0.01   0.00   0.00    -0.01  -0.01   0.01
     8   1    -0.06  -0.08   0.15    -0.01  -0.01   0.00     0.00  -0.02   0.03
     9   1    -0.01  -0.09   0.00    -0.01   0.00   0.01     0.00  -0.03   0.00
    10   1    -0.11   0.05   0.04     0.00   0.00   0.01    -0.01   0.01   0.01
    11   6    -0.03   0.00  -0.02     0.01   0.00   0.01    -0.01   0.00  -0.01
    12   8    -0.01  -0.06  -0.04     0.00   0.00   0.02     0.00  -0.01   0.00
    13   7    -0.02   0.05  -0.07     0.00   0.00  -0.01    -0.01   0.00  -0.01
    14   1    -0.01   0.00  -0.17     0.00  -0.01  -0.02    -0.01   0.00  -0.01
    15   1    -0.01   0.14  -0.09    -0.01   0.01  -0.02     0.00   0.00   0.00
    16  29     0.08   0.02   0.02     0.00   0.00   0.00     0.01   0.01   0.01
    17   1    -0.06  -0.01  -0.02     0.01  -0.01  -0.03     0.06   0.05   0.17
    18   1    -0.17   0.06  -0.14     0.03  -0.06   0.03     0.11   0.19   0.07
    19   1     0.16   0.01  -0.04    -0.07  -0.01   0.02     0.09   0.03  -0.03
    20   6    -0.04  -0.01  -0.01    -0.01  -0.01   0.00     0.07   0.08   0.04
    21   6    -0.04  -0.01  -0.02     0.01   0.00  -0.02     0.00   0.01   0.13
    22   1     0.02   0.02   0.03     0.05  -0.01  -0.02    -0.26   0.03   0.03
    23   6    -0.02  -0.01   0.00     0.04   0.01   0.01    -0.15   0.00  -0.03
    24   1    -0.04   0.01  -0.03     0.08  -0.01   0.04    -0.29   0.03  -0.09
    25   8     0.01   0.02   0.02    -0.01  -0.01   0.01     0.02  -0.07  -0.07
    26   6    -0.03   0.01  -0.02     0.01   0.01  -0.02     0.03  -0.06   0.10
    27   1    -0.10  -0.12   0.16     0.00   0.02  -0.04     0.11   0.07  -0.03
    28   7     0.01  -0.02   0.05     0.01  -0.01   0.00    -0.02   0.11  -0.10
    29   6    -0.01   0.00  -0.02     0.00   0.01  -0.01     0.04  -0.07   0.04
    30   8     0.00  -0.02  -0.01    -0.01   0.01   0.01     0.04  -0.02  -0.08
    31   1     0.04   0.01   0.04    -0.02  -0.01   0.04    -0.02  -0.01  -0.23
    32   1    -0.03  -0.06   0.02     0.02   0.04   0.04    -0.04  -0.05  -0.21
    33   8     0.01   0.01   0.00    -0.08   0.00   0.01    -0.02  -0.02   0.02
    34   8    -0.03  -0.03   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    35  17     0.00   0.00   0.01     0.00   0.00   0.00    -0.01  -0.01   0.01
    36   1     0.10   0.07   0.18     0.09   0.03   0.03     0.07   0.03   0.05
    37   1    -0.05   0.04   0.01     0.63  -0.18   0.11     0.24  -0.12   0.00
    38   1     0.00   0.00   0.04     0.06   0.35  -0.59    -0.01   0.15  -0.10
    39   1    -0.66  -0.09  -0.19    -0.12  -0.03  -0.01    -0.18  -0.03  -0.04
    40   1    -0.01  -0.04  -0.02     0.00  -0.01   0.00     0.00  -0.01  -0.02
    41   1    -0.08   0.01  -0.01     0.00   0.01   0.00    -0.01   0.00  -0.02
    42   8     0.02   0.05  -0.01     0.01   0.00   0.00     0.01   0.02   0.00
    43   1     0.10   0.03  -0.02     0.00   0.00   0.02     0.03   0.01   0.02
    44   1    -0.07   0.02  -0.01    -0.01   0.02  -0.02     0.15  -0.15   0.05
    45   1     0.03  -0.07   0.03     0.02  -0.04  -0.01    -0.08   0.39  -0.02
    46   1     0.02  -0.01   0.10    -0.04  -0.01   0.04    -0.04   0.11  -0.36
                     34                     35                     36
                      A                      A                      A
 Frequencies --    332.3699               362.0021               373.0580
 Red. masses --      2.2546                 3.3929                 3.5124
 Frc consts  --      0.1467                 0.2620                 0.2880
 IR Inten    --     48.4839                 9.3989                 8.1226
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.01   0.12    -0.03   0.00   0.01     0.00   0.00   0.00
     2   6     0.03  -0.05   0.09     0.01   0.16   0.08     0.00   0.01   0.00
     3   6    -0.01  -0.02  -0.08    -0.14   0.05   0.09    -0.01   0.00   0.01
     4   1    -0.09   0.10  -0.31    -0.28   0.07   0.23    -0.01   0.00   0.02
     5   1     0.04   0.11   0.03    -0.15  -0.12   0.00    -0.01  -0.01   0.00
     6   1    -0.05  -0.28  -0.12    -0.11   0.05   0.07     0.00   0.01   0.01
     7   6    -0.10   0.03   0.01     0.15   0.16  -0.10     0.00   0.00   0.00
     8   1    -0.19  -0.02  -0.09     0.24   0.28  -0.23     0.00   0.01   0.00
     9   1    -0.13   0.19   0.06     0.20   0.25  -0.13     0.00   0.00   0.00
    10   1    -0.10   0.02   0.01     0.13  -0.08  -0.21     0.00   0.00   0.00
    11   6     0.05   0.00   0.07     0.01  -0.10  -0.02     0.00   0.00   0.00
    12   8     0.07   0.10  -0.01     0.00  -0.13   0.02     0.00   0.00   0.00
    13   7     0.06   0.04  -0.11    -0.05  -0.01  -0.09     0.00   0.00   0.00
    14   1     0.06  -0.10  -0.40    -0.05  -0.08  -0.25     0.00   0.00   0.00
    15   1     0.07   0.35  -0.17    -0.04   0.15  -0.12     0.00   0.00   0.00
    16  29    -0.02   0.01  -0.01     0.03   0.02   0.01     0.01   0.00  -0.01
    17   1     0.01   0.01   0.01     0.00  -0.01   0.01     0.10  -0.07  -0.01
    18   1     0.04   0.01   0.03    -0.05   0.00  -0.03     0.16   0.09  -0.05
    19   1     0.00   0.01   0.01     0.00  -0.01  -0.02     0.10  -0.10  -0.19
    20   6     0.02   0.01   0.01    -0.02  -0.01   0.00     0.11  -0.04  -0.10
    21   6     0.01   0.01   0.01     0.00  -0.01   0.00     0.04  -0.08  -0.01
    22   1     0.00   0.00   0.00    -0.02   0.00   0.00     0.10   0.21   0.17
    23   6     0.00   0.01   0.00    -0.02  -0.01  -0.01     0.13   0.14   0.08
    24   1     0.00   0.00   0.01    -0.03   0.00  -0.02     0.38   0.22  -0.01
    25   8     0.00  -0.01   0.00     0.01   0.00   0.00    -0.02   0.14   0.04
    26   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.07  -0.09   0.08
    27   1     0.03   0.01  -0.02    -0.04   0.00   0.03     0.15  -0.03  -0.20
    28   7    -0.01   0.00  -0.01     0.01   0.01   0.01    -0.04   0.09   0.03
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.14  -0.07   0.05
    30   8     0.00   0.00  -0.01     0.00   0.00   0.00    -0.09  -0.16  -0.10
    31   1    -0.01   0.00  -0.01     0.01   0.00  -0.01     0.20   0.16  -0.19
    32   1     0.00   0.01   0.00     0.00  -0.02  -0.02     0.03   0.25   0.23
    33   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    34   8     0.00  -0.02   0.02    -0.01   0.00   0.01     0.00   0.00  -0.01
    35  17     0.00  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.05  -0.01   0.08    -0.02  -0.01   0.01    -0.04   0.00   0.00
    37   1    -0.08   0.00  -0.04     0.05   0.00   0.02     0.04  -0.03  -0.01
    38   1    -0.02  -0.05   0.07     0.01   0.03  -0.04    -0.02   0.04   0.03
    39   1    -0.33  -0.06  -0.08    -0.08  -0.02  -0.01     0.02   0.02  -0.02
    40   1    -0.05  -0.08   0.14     0.00   0.19   0.10     0.00   0.01   0.00
    41   1    -0.01   0.06   0.16    -0.12   0.00   0.08     0.00   0.00   0.00
    42   8     0.00  -0.10  -0.01    -0.04  -0.16  -0.01     0.00   0.00   0.00
    43   1    -0.06  -0.06  -0.15    -0.14  -0.12   0.02     0.00   0.00   0.00
    44   1     0.01  -0.01   0.00     0.01  -0.01   0.00    -0.05  -0.16   0.03
    45   1    -0.01   0.01  -0.01     0.01   0.02   0.01    -0.07   0.25   0.08
    46   1     0.00   0.00  -0.01     0.02   0.01  -0.01    -0.03   0.09  -0.14
                     37                     38                     39
                      A                      A                      A
 Frequencies --    396.2326               398.3297               448.1983
 Red. masses --      2.6061                 2.2774                 2.7579
 Frc consts  --      0.2411                 0.2129                 0.3264
 IR Inten    --      5.7645                 5.0485                 3.1948
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.02    -0.07  -0.02   0.11     0.02  -0.04   0.02
     2   6     0.00   0.02  -0.01    -0.02  -0.05   0.09     0.17  -0.01   0.11
     3   6    -0.02  -0.01   0.02     0.10   0.12  -0.08     0.02  -0.14  -0.06
     4   1    -0.04  -0.02   0.07     0.26   0.17  -0.41    -0.23  -0.03  -0.02
     5   1    -0.02  -0.06  -0.01     0.12   0.46   0.10    -0.09  -0.21  -0.18
     6   1    -0.02   0.02   0.02     0.07  -0.04  -0.10     0.15  -0.32  -0.22
     7   6     0.00   0.02   0.01     0.08  -0.07  -0.09    -0.02   0.15   0.00
     8   1    -0.01   0.01   0.03     0.18   0.07  -0.25    -0.22   0.00  -0.05
     9   1     0.00   0.01   0.00     0.08   0.00  -0.08     0.07   0.45  -0.03
    10   1    -0.01   0.03   0.01     0.13  -0.32  -0.16    -0.19   0.22  -0.08
    11   6     0.00  -0.01  -0.01    -0.09  -0.02   0.03    -0.08   0.00  -0.07
    12   8     0.00  -0.02   0.00    -0.04  -0.09  -0.03    -0.09  -0.10  -0.01
    13   7     0.02   0.01   0.00    -0.04   0.05   0.04     0.06   0.01   0.05
    14   1     0.02   0.00  -0.01     0.01   0.02  -0.01     0.08   0.03   0.10
    15   1     0.04   0.02   0.00    -0.05   0.12   0.03     0.07  -0.04   0.06
    16  29     0.02   0.01   0.01     0.01   0.00   0.00    -0.01  -0.01   0.00
    17   1    -0.18   0.10  -0.04    -0.02   0.01   0.00     0.01   0.00   0.00
    18   1     0.43   0.04   0.34     0.04   0.01   0.03    -0.01   0.00  -0.01
    19   1     0.05   0.20   0.28     0.01   0.02   0.02     0.00  -0.01  -0.01
    20   6     0.17   0.09   0.10     0.01   0.01   0.01     0.00   0.00   0.00
    21   6    -0.10   0.13  -0.04    -0.01   0.01   0.00     0.01   0.00   0.00
    22   1     0.07  -0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.02   0.03   0.08     0.00   0.00   0.01     0.00   0.00   0.00
    24   1     0.04  -0.04   0.19     0.00   0.00   0.01     0.00   0.00  -0.01
    25   8    -0.03  -0.08  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.07   0.05  -0.11    -0.01   0.00  -0.01     0.00   0.00   0.01
    27   1     0.34  -0.08  -0.20     0.03  -0.01  -0.02    -0.01   0.01   0.00
    28   7    -0.05  -0.06  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.02  -0.04  -0.07     0.00   0.00  -0.01     0.00   0.00   0.00
    30   8    -0.01  -0.11  -0.02     0.00  -0.01   0.00     0.00   0.01   0.00
    31   1    -0.07  -0.12   0.13     0.00  -0.01   0.01    -0.01   0.00   0.00
    32   1    -0.08   0.08   0.17    -0.01   0.01   0.01     0.01   0.00  -0.01
    33   8     0.00   0.01  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
    34   8     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00  -0.02   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    36   1    -0.06  -0.01   0.05     0.00   0.02   0.08    -0.05   0.01   0.11
    37   1    -0.03   0.02   0.00     0.01   0.01   0.01     0.04   0.00   0.01
    38   1    -0.02   0.02   0.05     0.01   0.01  -0.01    -0.03   0.08   0.04
    39   1     0.06   0.06  -0.02     0.02   0.06  -0.05     0.00   0.08  -0.07
    40   1     0.00   0.02  -0.01    -0.05  -0.06   0.12     0.18   0.00   0.10
    41   1     0.01  -0.01  -0.02    -0.13  -0.05   0.14    -0.07  -0.20   0.08
    42   8     0.00  -0.01   0.00    -0.01   0.05   0.01     0.00   0.13   0.00
    43   1     0.00  -0.01   0.02     0.12   0.01  -0.10     0.12   0.06   0.11
    44   1    -0.15   0.06  -0.10    -0.01   0.00  -0.01     0.01   0.00   0.01
    45   1     0.02  -0.15  -0.04     0.00  -0.01   0.00    -0.01   0.00   0.00
    46   1    -0.06  -0.05   0.09     0.00   0.00   0.01    -0.01   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    455.5192               466.0077               480.4604
 Red. masses --      1.2450                 2.4286                 2.0838
 Frc consts  --      0.1522                 0.3107                 0.2834
 IR Inten    --    199.3494                 5.7195                84.7125
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.01    -0.01   0.00   0.00     0.04  -0.01   0.00
     2   6    -0.03   0.01  -0.03     0.01   0.00   0.01    -0.05   0.02  -0.03
     3   6    -0.02   0.02   0.02     0.01  -0.01  -0.01    -0.04   0.03   0.04
     4   1     0.01   0.00   0.04     0.00   0.00  -0.02     0.00   0.00   0.07
     5   1     0.01   0.00   0.03     0.00   0.00  -0.01     0.01  -0.01   0.05
     6   1    -0.04   0.06   0.05     0.02  -0.02  -0.02    -0.09   0.09   0.09
     7   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
     8   1     0.03   0.01   0.03    -0.01   0.00  -0.01     0.04   0.02   0.05
     9   1    -0.01  -0.07   0.01     0.00   0.02   0.00    -0.02  -0.09   0.01
    10   1     0.02  -0.01   0.02     0.00   0.00  -0.01     0.01   0.00   0.03
    11   6     0.00  -0.01   0.01     0.00   0.00   0.00    -0.02  -0.02  -0.01
    12   8     0.01  -0.01   0.01     0.00   0.01   0.00    -0.01  -0.08   0.00
    13   7     0.04   0.04   0.03    -0.03  -0.02  -0.02     0.17   0.14   0.08
    14   1     0.05   0.01  -0.03    -0.03  -0.01   0.02     0.20   0.05  -0.08
    15   1     0.11   0.09   0.03    -0.06  -0.06  -0.01     0.27   0.28   0.07
    16  29    -0.01   0.01   0.00     0.00   0.00   0.00    -0.03  -0.02  -0.02
    17   1     0.03   0.00   0.00     0.13   0.17  -0.06     0.03   0.03   0.00
    18   1    -0.03  -0.01  -0.02    -0.17  -0.20   0.03    -0.03  -0.02   0.00
    19   1    -0.01  -0.01  -0.01    -0.07   0.21   0.30    -0.01   0.03   0.04
    20   6    -0.01   0.00   0.00    -0.07   0.07   0.12    -0.01   0.02   0.02
    21   6     0.02   0.00   0.00     0.08   0.15  -0.08     0.02   0.02   0.00
    22   1     0.01   0.00  -0.01     0.35  -0.17  -0.22     0.04  -0.03  -0.03
    23   6     0.01   0.00  -0.01     0.12  -0.09  -0.10     0.02  -0.01  -0.02
    24   1     0.00   0.00  -0.01    -0.09  -0.20   0.04    -0.03  -0.03   0.00
    25   8     0.00   0.00   0.00    -0.02   0.01  -0.01    -0.01   0.02   0.00
    26   6     0.01   0.00   0.01    -0.02  -0.01   0.05     0.00  -0.01   0.01
    27   1    -0.02   0.02   0.02    -0.15   0.04   0.31    -0.02   0.02   0.05
    28   7    -0.01  -0.01   0.00     0.00   0.06   0.05     0.00   0.02  -0.02
    29   6     0.00   0.01   0.00    -0.04  -0.05   0.06    -0.01  -0.01   0.02
    30   8     0.00   0.02  -0.01    -0.01  -0.09  -0.06    -0.01  -0.01  -0.01
    31   1    -0.02   0.00   0.00     0.01   0.07  -0.23     0.02   0.03  -0.06
    32   1     0.02  -0.01  -0.02     0.14  -0.27  -0.08     0.03  -0.04  -0.03
    33   8    -0.01  -0.01  -0.02     0.00  -0.01   0.00     0.02   0.02   0.02
    34   8     0.03  -0.08  -0.02     0.00   0.01  -0.01     0.00   0.00   0.02
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    36   1    -0.32   0.02   0.50     0.02   0.00  -0.04     0.00   0.00   0.03
    37   1     0.11  -0.05   0.00     0.03  -0.02   0.00    -0.12   0.05   0.01
    38   1    -0.20   0.35   0.29    -0.06   0.09   0.10     0.30  -0.49  -0.48
    39   1     0.07   0.43  -0.35     0.02  -0.02   0.02    -0.14  -0.03  -0.01
    40   1    -0.03   0.01  -0.02     0.01  -0.01   0.01    -0.06   0.02  -0.02
    41   1     0.05  -0.01  -0.04    -0.02   0.02   0.01     0.13  -0.10  -0.06
    42   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    43   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.01  -0.01   0.01
    44   1     0.00   0.01   0.02    -0.12  -0.11  -0.01     0.01  -0.04  -0.01
    45   1    -0.02   0.00   0.01    -0.01   0.15   0.08    -0.03  -0.01  -0.02
    46   1    -0.05  -0.01  -0.01    -0.03   0.06  -0.05     0.07   0.02   0.02
                     43                     44                     45
                      A                      A                      A
 Frequencies --    494.7024               544.9969               556.4808
 Red. masses --      1.3136                 4.1417                 3.8679
 Frc consts  --      0.1894                 0.7248                 0.7057
 IR Inten    --     15.7834                28.7419                41.6067
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.01    -0.02   0.03  -0.01    -0.08   0.16  -0.02
     2   6    -0.02   0.01   0.00     0.02   0.00  -0.02     0.08   0.00  -0.10
     3   6    -0.02   0.02   0.02     0.03  -0.03  -0.02     0.10  -0.10  -0.07
     4   1     0.00   0.01   0.02     0.01  -0.02  -0.02     0.06  -0.09  -0.05
     5   1     0.00   0.01   0.03     0.02  -0.03  -0.03     0.09  -0.13  -0.10
     6   1    -0.04   0.04   0.04     0.04  -0.03  -0.03     0.12  -0.11  -0.09
     7   6     0.00  -0.01   0.00     0.00   0.01   0.00    -0.01   0.04   0.02
     8   1     0.03   0.01   0.01    -0.03  -0.02   0.02    -0.13  -0.09   0.09
     9   1     0.00  -0.04   0.00    -0.01   0.02   0.01    -0.05   0.03   0.06
    10   1     0.00  -0.02   0.00     0.00   0.06   0.02     0.00   0.24   0.10
    11   6     0.00  -0.01  -0.01     0.01   0.00   0.02     0.02   0.01   0.09
    12   8     0.00  -0.04  -0.02     0.02  -0.02   0.00     0.09  -0.13   0.01
    13   7     0.08   0.06   0.03    -0.05   0.04   0.02    -0.14   0.21   0.10
    14   1     0.10   0.01  -0.05    -0.06   0.04   0.03    -0.16   0.28   0.23
    15   1     0.10   0.12   0.02    -0.02   0.02   0.03    -0.11   0.06   0.14
    16  29     0.00  -0.01  -0.01     0.01   0.00   0.01     0.01   0.00   0.00
    17   1     0.01   0.00  -0.01     0.12   0.05   0.16    -0.02   0.00  -0.04
    18   1     0.00  -0.02  -0.01    -0.01   0.10   0.06     0.01  -0.03  -0.01
    19   1    -0.01  -0.01   0.00     0.00   0.07   0.04     0.00  -0.01   0.01
    20   6     0.00  -0.01  -0.01     0.02   0.11   0.08     0.00  -0.02  -0.02
    21   6     0.00   0.00  -0.01     0.10   0.02   0.12    -0.03   0.00  -0.04
    22   1     0.03   0.00   0.00    -0.15  -0.04  -0.03     0.06   0.01   0.00
    23   6     0.02   0.00   0.00    -0.03  -0.03  -0.03     0.01   0.01   0.00
    24   1     0.03   0.00   0.00    -0.23  -0.04  -0.04     0.06   0.00   0.01
    25   8     0.00   0.00   0.00    -0.04   0.20   0.06     0.01  -0.04  -0.01
    26   6    -0.01   0.00   0.01     0.11  -0.08  -0.06    -0.03   0.01   0.02
    27   1     0.00   0.00  -0.01     0.00   0.17   0.10     0.01  -0.05  -0.03
    28   7    -0.04  -0.04  -0.01     0.08  -0.19  -0.19    -0.04   0.02   0.02
    29   6     0.01   0.01   0.01    -0.13   0.00  -0.04     0.03   0.00   0.03
    30   8     0.00   0.02   0.01    -0.14  -0.04   0.01     0.03   0.03   0.00
    31   1    -0.02   0.00  -0.01     0.27   0.07   0.17    -0.05   0.02  -0.12
    32   1     0.01   0.00   0.02     0.12  -0.08  -0.26    -0.03   0.01   0.07
    33   8    -0.01  -0.01  -0.02    -0.01   0.01  -0.01     0.00   0.00   0.00
    34   8    -0.02   0.05   0.02     0.00   0.00   0.01     0.00   0.00   0.00
    35  17     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.20  -0.04  -0.37     0.01  -0.01  -0.03     0.03   0.01  -0.02
    37   1     0.11  -0.04   0.00     0.03   0.00   0.00     0.01   0.00   0.00
    38   1    -0.28   0.47   0.45    -0.06   0.12   0.08    -0.01   0.01   0.01
    39   1    -0.12  -0.35   0.26     0.01  -0.03   0.03     0.01  -0.01   0.02
    40   1    -0.04   0.01   0.01     0.04   0.00  -0.04     0.16   0.00  -0.16
    41   1     0.05  -0.06  -0.01    -0.02   0.07  -0.01    -0.03   0.27  -0.06
    42   8     0.00   0.01   0.01    -0.01  -0.04   0.00    -0.06  -0.15  -0.02
    43   1     0.04  -0.01  -0.01    -0.05  -0.01  -0.07    -0.19  -0.05  -0.40
    44   1    -0.02   0.00   0.01     0.27  -0.07  -0.05    -0.07  -0.01   0.01
    45   1    -0.03   0.01   0.01     0.04  -0.37  -0.23    -0.04   0.09   0.04
    46   1    -0.12  -0.04  -0.07     0.07  -0.20   0.01    -0.06   0.02  -0.05
                     46                     47                     48
                      A                      A                      A
 Frequencies --    565.4645               601.7899               622.2800
 Red. masses --      2.7874                 2.2127                 1.2147
 Frc consts  --      0.5251                 0.4721                 0.2771
 IR Inten    --     39.5280                51.0261               149.5150
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.00     0.01   0.00   0.00     0.01  -0.02   0.00
     2   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.02  -0.04
     3   6     0.01  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     4   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02   0.00   0.04
     5   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.03  -0.06   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.03   0.04
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03   0.00
     8   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.02   0.03   0.01
     9   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.01
    10   1     0.00   0.02   0.01     0.00   0.00   0.00     0.03   0.04   0.01
    11   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.04   0.00   0.06
    12   8     0.01  -0.02   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    13   7     0.01   0.03   0.01     0.01   0.01   0.00     0.03  -0.04  -0.03
    14   1     0.02   0.04   0.03     0.02   0.01   0.01     0.04  -0.03   0.01
    15   1     0.00   0.01   0.02     0.00   0.00   0.00    -0.01  -0.07  -0.03
    16  29    -0.03  -0.02  -0.02    -0.02  -0.01  -0.01     0.00   0.00   0.00
    17   1    -0.01  -0.04   0.06    -0.15   0.03  -0.03     0.00   0.00   0.00
    18   1    -0.07   0.08  -0.03     0.07   0.04   0.07     0.00   0.00   0.00
    19   1    -0.02  -0.05  -0.08     0.06   0.08   0.08     0.00   0.00   0.00
    20   6    -0.03   0.02   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    21   6     0.04  -0.03   0.07    -0.10   0.03  -0.06     0.00   0.00   0.00
    22   1    -0.16   0.01   0.03    -0.05  -0.01   0.03     0.00   0.00   0.00
    23   6    -0.04   0.00   0.01    -0.09   0.00   0.05     0.00   0.00   0.00
    24   1    -0.10   0.02  -0.03    -0.07  -0.01   0.06     0.00   0.00   0.00
    25   8    -0.04  -0.01  -0.03     0.03   0.02   0.04     0.00   0.00   0.00
    26   6     0.05   0.09  -0.03     0.03  -0.04  -0.08     0.00   0.00   0.00
    27   1    -0.06   0.10   0.04     0.05  -0.16  -0.06     0.00   0.00   0.00
    28   7     0.17   0.13   0.13     0.21   0.03   0.05     0.00   0.00   0.00
    29   6    -0.04   0.03  -0.12    -0.01  -0.05   0.06     0.00   0.00   0.00
    30   8     0.01  -0.16  -0.03    -0.04   0.04   0.00     0.00   0.00   0.00
    31   1    -0.10  -0.22   0.66     0.16   0.22  -0.65     0.00   0.00   0.01
    32   1     0.04   0.02  -0.12    -0.11   0.00   0.09     0.00   0.00   0.00
    33   8    -0.01  -0.01  -0.01    -0.01  -0.01  -0.01     0.00   0.00   0.00
    34   8    -0.01   0.01  -0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    35  17     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.02  -0.01  -0.09     0.00   0.00  -0.02     0.01   0.00   0.00
    37   1     0.06  -0.03   0.00     0.07  -0.03   0.00     0.00   0.00   0.00
    38   1    -0.08   0.15   0.12    -0.07   0.14   0.09     0.01  -0.01  -0.02
    39   1    -0.01  -0.06   0.04     0.01  -0.01   0.01     0.01   0.00   0.00
    40   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.03  -0.03
    41   1     0.02   0.01  -0.01     0.01  -0.01   0.00     0.05   0.01  -0.03
    42   8    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.02   0.02   0.06
    43   1    -0.01   0.00  -0.06     0.01   0.00  -0.02     0.44  -0.03  -0.87
    44   1     0.10   0.23   0.07    -0.04  -0.17  -0.16     0.00   0.00   0.00
    45   1     0.27   0.11   0.11     0.35   0.01   0.04    -0.01  -0.01   0.00
    46   1     0.15   0.13   0.12     0.26   0.03   0.07     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --    655.8654               661.7178               725.9879
 Red. masses --      1.5829                 1.6907                 4.2615
 Frc consts  --      0.4012                 0.4362                 1.3233
 IR Inten    --     93.9409                54.2144                78.9393
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02   0.00    -0.01  -0.01   0.00    -0.15  -0.10  -0.10
     2   6     0.01   0.02  -0.04     0.01   0.01  -0.02     0.00   0.00   0.02
     3   6     0.02  -0.02  -0.01     0.01  -0.01  -0.01     0.01  -0.01   0.00
     4   1     0.02  -0.03   0.01     0.01  -0.01   0.01    -0.01   0.00  -0.01
     5   1     0.04  -0.05  -0.01     0.03  -0.03  -0.01    -0.02  -0.01  -0.03
     6   1     0.00   0.00   0.01     0.00   0.00   0.01     0.05  -0.04  -0.04
     7   6     0.02   0.02  -0.01     0.01   0.01   0.00     0.02   0.04   0.01
     8   1    -0.01  -0.01   0.01    -0.01   0.00   0.01     0.03   0.06  -0.03
     9   1    -0.01   0.00   0.01     0.00   0.00   0.01     0.07   0.11  -0.03
    10   1     0.04   0.05   0.02     0.02   0.03   0.01    -0.04  -0.02  -0.05
    11   6     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00  -0.20  -0.05
    12   8    -0.01   0.03   0.00    -0.01   0.02   0.00    -0.11   0.21  -0.04
    13   7    -0.06  -0.07   0.13    -0.03  -0.04   0.08    -0.05   0.18   0.02
    14   1    -0.32  -0.29  -0.46    -0.18  -0.16  -0.26     0.19   0.21   0.21
    15   1     0.30   0.45   0.10     0.17   0.26   0.05    -0.01   0.02   0.06
    16  29     0.01   0.01  -0.01     0.00   0.00  -0.01     0.00  -0.01   0.00
    17   1    -0.01  -0.03   0.01     0.00   0.05  -0.02     0.00   0.00   0.00
    18   1    -0.02   0.00  -0.02     0.04  -0.02   0.04     0.00   0.00   0.00
    19   1    -0.01  -0.04  -0.04     0.03   0.08   0.08     0.00   0.00   0.00
    20   6     0.00  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    21   6     0.02  -0.01   0.02    -0.04   0.03  -0.04     0.00   0.00   0.00
    22   1    -0.04   0.01   0.01     0.08  -0.01  -0.02     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.01  -0.01     0.01  -0.02   0.03     0.00   0.00   0.00
    25   8    -0.03  -0.02   0.03     0.06   0.04  -0.07     0.00   0.00   0.01
    26   6     0.01   0.05  -0.01    -0.02  -0.10   0.03     0.00   0.00   0.00
    27   1    -0.01   0.04   0.00     0.02  -0.10  -0.01     0.00   0.00   0.00
    28   7    -0.01   0.02  -0.01     0.03   0.00   0.03     0.01  -0.01   0.01
    29   6     0.00   0.03  -0.01     0.00  -0.06   0.04     0.00   0.01  -0.01
    30   8     0.03  -0.05   0.00    -0.05   0.09  -0.01     0.00   0.00   0.00
    31   1    -0.11   0.13  -0.35     0.21  -0.26   0.68    -0.01   0.01  -0.03
    32   1     0.02   0.01  -0.03    -0.05  -0.03   0.08     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.01   0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.00  -0.04     0.00   0.00  -0.01     0.01   0.00  -0.01
    37   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.02   0.01   0.00
    38   1    -0.01   0.00   0.01     0.00   0.00  -0.01     0.02  -0.04  -0.03
    39   1    -0.06  -0.04   0.01    -0.04  -0.01  -0.01     0.00  -0.01   0.00
    40   1     0.03   0.02  -0.06     0.02   0.01  -0.03     0.11   0.05  -0.06
    41   1     0.02  -0.03  -0.03     0.01  -0.02  -0.02    -0.18  -0.13  -0.08
    42   8     0.01   0.01   0.01     0.01   0.00   0.01     0.19  -0.12   0.11
    43   1     0.07  -0.01  -0.01     0.04  -0.01   0.00     0.61  -0.29   0.17
    44   1     0.04   0.08   0.01    -0.08  -0.17  -0.02    -0.01   0.02   0.01
    45   1    -0.06  -0.14  -0.05     0.05   0.17   0.07     0.06   0.10   0.04
    46   1     0.01   0.02   0.14     0.06   0.00  -0.13    -0.05  -0.02  -0.09
                     52                     53                     54
                      A                      A                      A
 Frequencies --    758.1652               765.9267               780.3820
 Red. masses --      2.2759                 3.8029                 1.8666
 Frc consts  --      0.7708                 1.3144                 0.6697
 IR Inten    --    125.8360               109.3629                90.7766
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.02     0.01  -0.03   0.13     0.00   0.00   0.00
     2   6     0.00   0.00   0.02    -0.01   0.04  -0.16     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.03  -0.03  -0.05     0.00   0.00   0.00
     4   1     0.00   0.01  -0.01     0.04  -0.09   0.10     0.00   0.00   0.00
     5   1    -0.02   0.02   0.00     0.23  -0.24   0.00     0.00   0.00   0.00
     6   1     0.01  -0.01  -0.01    -0.14   0.09   0.14     0.00   0.00   0.00
     7   6     0.00  -0.01   0.00     0.05   0.11   0.00     0.00   0.00   0.00
     8   1     0.00  -0.01  -0.01     0.08   0.11   0.10     0.00   0.00   0.00
     9   1     0.01   0.01  -0.01    -0.03  -0.07   0.05     0.00   0.00   0.00
    10   1    -0.02  -0.02  -0.01     0.16   0.25   0.12     0.00   0.00   0.00
    11   6     0.01   0.00  -0.02    -0.19  -0.06   0.31     0.00  -0.01   0.00
    12   8     0.00   0.01   0.01    -0.05   0.01  -0.13     0.00   0.01   0.00
    13   7     0.00   0.02  -0.01     0.03  -0.04  -0.04     0.00   0.02  -0.01
    14   1     0.02   0.04   0.04     0.13  -0.02   0.04     0.02   0.03   0.04
    15   1    -0.01  -0.04   0.00    -0.17  -0.06  -0.07    -0.02  -0.03   0.00
    16  29     0.00  -0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    17   1    -0.02   0.02  -0.03     0.00   0.00   0.00     0.01  -0.02   0.03
    18   1     0.01  -0.08  -0.02     0.00  -0.01   0.00    -0.02   0.02  -0.01
    19   1     0.01   0.00   0.01     0.00   0.00   0.00    -0.01  -0.02  -0.03
    20   6     0.00  -0.04  -0.03     0.00   0.00   0.00     0.01   0.02   0.01
    21   6    -0.03   0.02  -0.03     0.00   0.00   0.00     0.02  -0.02   0.03
    22   1     0.02   0.00   0.01     0.00   0.00   0.00    -0.03   0.00   0.00
    23   6    -0.03   0.01   0.02     0.00   0.00   0.00     0.02   0.00  -0.01
    24   1     0.00   0.00   0.03     0.00   0.00   0.00     0.01   0.01  -0.03
    25   8    -0.08   0.05  -0.06    -0.01   0.01  -0.01     0.11  -0.05  -0.01
    26   6     0.02   0.01   0.03     0.00   0.00   0.00    -0.03   0.01  -0.01
    27   1     0.01  -0.08  -0.04     0.00  -0.01   0.00    -0.01   0.08   0.03
    28   7     0.04   0.04  -0.08     0.00   0.00  -0.01    -0.05   0.15  -0.01
    29   6     0.02   0.02   0.23     0.00   0.00   0.03    -0.01  -0.09  -0.06
    30   8     0.09  -0.03  -0.08     0.01   0.00  -0.01    -0.09   0.04   0.02
    31   1    -0.33  -0.01   0.33    -0.04   0.00   0.04     0.35  -0.10  -0.06
    32   1    -0.06   0.00   0.08    -0.01   0.00   0.01     0.05   0.01  -0.06
    33   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01   0.00   0.00     0.04   0.01  -0.01     0.00  -0.01  -0.02
    37   1     0.03  -0.01   0.00     0.00   0.00   0.00     0.04  -0.02   0.00
    38   1    -0.04   0.06   0.05    -0.01   0.01   0.02    -0.05   0.07   0.07
    39   1     0.01   0.00   0.01     0.02  -0.01   0.02     0.01  -0.02   0.02
    40   1     0.01   0.00   0.01    -0.10   0.04  -0.08     0.00   0.00   0.00
    41   1    -0.02  -0.01  -0.01     0.11   0.17   0.05    -0.01   0.00   0.00
    42   8     0.00  -0.01   0.01     0.08   0.01  -0.09     0.01  -0.01   0.00
    43   1     0.02  -0.01  -0.03     0.02  -0.06   0.55     0.02  -0.01   0.01
    44   1     0.04  -0.22  -0.12     0.01  -0.03  -0.02     0.03   0.01  -0.01
    45   1    -0.20  -0.50  -0.22    -0.02  -0.06  -0.03    -0.32  -0.50  -0.17
    46   1     0.22   0.06   0.41     0.03   0.01   0.05     0.23   0.17   0.54
                     55                     56                     57
                      A                      A                      A
 Frequencies --    888.3652               889.3413               923.3852
 Red. masses --      2.2855                 2.4113                 2.8457
 Frc consts  --      1.0627                 1.1237                 1.4296
 IR Inten    --      1.8540                 3.0808                 1.5410
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.07    -0.04   0.01  -0.17    -0.02  -0.01  -0.01
     2   6    -0.03   0.01  -0.02     0.08  -0.02   0.06    -0.01   0.00   0.00
     3   6     0.02  -0.03  -0.03    -0.06   0.08   0.06     0.00  -0.01   0.00
     4   1     0.09  -0.08   0.01    -0.22   0.20  -0.02     0.02  -0.02  -0.01
     5   1     0.09  -0.07   0.01    -0.22   0.16  -0.02     0.00   0.01   0.00
     6   1    -0.04   0.04   0.04     0.09  -0.09  -0.11     0.01   0.00   0.00
     7   6     0.00   0.03  -0.01    -0.01  -0.09   0.02     0.00   0.01   0.01
     8   1     0.05   0.05   0.06    -0.13  -0.14  -0.15     0.03   0.04   0.00
     9   1    -0.04  -0.09   0.02     0.11   0.24  -0.04     0.02   0.01  -0.01
    10   1     0.08   0.08   0.06    -0.21  -0.21  -0.15     0.00  -0.01  -0.01
    11   6     0.03   0.00  -0.07    -0.07   0.01   0.19     0.00   0.01   0.01
    12   8    -0.01   0.00   0.02     0.03   0.01  -0.04     0.01   0.00   0.00
    13   7    -0.01   0.01   0.00     0.03  -0.03   0.02     0.00   0.00   0.00
    14   1     0.04   0.00  -0.01    -0.10  -0.01   0.00     0.03  -0.01   0.00
    15   1    -0.10   0.03  -0.02     0.26  -0.06   0.07     0.02   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.27  -0.21  -0.04    -0.11  -0.09  -0.02     0.11   0.06  -0.07
    18   1    -0.05   0.28   0.04    -0.02   0.12   0.02    -0.09  -0.39  -0.24
    19   1    -0.04  -0.16  -0.17    -0.02  -0.07  -0.07    -0.11  -0.18  -0.09
    20   6     0.01   0.05   0.08     0.00   0.02   0.04     0.06  -0.14  -0.10
    21   6     0.00  -0.08   0.06     0.00  -0.03   0.02     0.13   0.13   0.00
    22   1    -0.22   0.02   0.07    -0.09   0.01   0.03    -0.04  -0.07  -0.03
    23   6     0.08  -0.03  -0.03     0.04  -0.01  -0.01    -0.11   0.05   0.12
    24   1     0.08   0.07  -0.19     0.03   0.03  -0.08    -0.40  -0.08   0.30
    25   8     0.02   0.00  -0.04     0.01   0.00  -0.02     0.05  -0.02  -0.03
    26   6    -0.05   0.08  -0.15    -0.02   0.03  -0.06     0.08   0.17  -0.04
    27   1    -0.02   0.30   0.04    -0.01   0.12   0.02    -0.06   0.09   0.08
    28   7    -0.03  -0.02   0.04    -0.01  -0.01   0.02    -0.03  -0.03   0.01
    29   6     0.00  -0.06   0.16     0.00  -0.03   0.07    -0.04  -0.09   0.10
    30   8    -0.01   0.02  -0.04     0.00   0.01  -0.02    -0.08  -0.01  -0.03
    31   1     0.02  -0.03   0.03     0.01  -0.01   0.01     0.26  -0.09  -0.02
    32   1     0.20   0.10  -0.25     0.08   0.04  -0.10    -0.02  -0.09  -0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01   0.00   0.01     0.02   0.00  -0.01     0.00   0.00   0.01
    37   1    -0.01   0.01   0.00    -0.01   0.00   0.00    -0.03   0.01   0.00
    38   1     0.01  -0.02  -0.01     0.00  -0.01   0.00     0.02  -0.04  -0.02
    39   1     0.00   0.01  -0.01    -0.02  -0.02   0.01    -0.01   0.00  -0.01
    40   1    -0.12  -0.04   0.05     0.32   0.10  -0.12     0.00   0.00   0.00
    41   1    -0.03  -0.05   0.10     0.08   0.13  -0.25    -0.01  -0.02  -0.01
    42   8    -0.01   0.00   0.02     0.02  -0.01  -0.04     0.00   0.00   0.00
    43   1     0.03  -0.01  -0.01    -0.07   0.02   0.03    -0.03   0.02  -0.01
    44   1    -0.16  -0.07  -0.24    -0.07  -0.03  -0.10     0.01   0.14  -0.05
    45   1     0.29   0.08   0.05     0.12   0.04   0.02     0.10   0.06   0.03
    46   1    -0.18  -0.03  -0.01    -0.07  -0.01  -0.01    -0.34  -0.05  -0.05
                     58                     59                     60
                      A                      A                      A
 Frequencies --    926.1299               971.9974               972.2372
 Red. masses --      2.8145                 1.1454                 1.2410
 Frc consts  --      1.4223                 0.6376                 0.6912
 IR Inten    --      4.1908                 3.9677                 1.9998
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18   0.12   0.10     0.00   0.01   0.00    -0.03  -0.06   0.03
     2   6     0.14   0.05  -0.03     0.00   0.00   0.00     0.04   0.01  -0.03
     3   6    -0.04   0.11   0.03     0.00   0.00   0.01    -0.04   0.01  -0.06
     4   1    -0.28   0.20   0.11    -0.02   0.02  -0.01     0.20  -0.17   0.11
     5   1     0.01  -0.08  -0.03    -0.03   0.01  -0.01     0.23  -0.10   0.08
     6   1    -0.09   0.00   0.03     0.03  -0.04  -0.03    -0.27   0.32   0.22
     7   6    -0.03  -0.16  -0.07     0.00   0.01   0.00     0.04  -0.06   0.03
     8   1    -0.31  -0.43  -0.01     0.03   0.03   0.02    -0.27  -0.25  -0.19
     9   1    -0.17  -0.13   0.06    -0.01  -0.05  -0.01     0.10   0.40   0.04
    10   1     0.01   0.16   0.08     0.02   0.00   0.01    -0.19   0.01  -0.09
    11   6    -0.04  -0.07  -0.07     0.00   0.00   0.00     0.02   0.01   0.00
    12   8    -0.11  -0.02  -0.03     0.00   0.00   0.00     0.02   0.00   0.01
    13   7    -0.04   0.02   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    14   1    -0.32   0.07  -0.04    -0.01   0.00   0.00     0.09   0.00   0.02
    15   1    -0.20  -0.01  -0.02     0.00   0.00   0.00    -0.03   0.03  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00  -0.01     0.21  -0.21  -0.28     0.03  -0.03  -0.04
    18   1    -0.01  -0.03  -0.02     0.00   0.42   0.07     0.00   0.06   0.01
    19   1    -0.01  -0.02  -0.01     0.06  -0.30  -0.31     0.01  -0.04  -0.04
    20   6     0.01  -0.01  -0.01    -0.02  -0.04   0.07     0.00   0.00   0.01
    21   6     0.01   0.01   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    22   1     0.00  -0.01   0.00     0.35  -0.10  -0.28     0.05  -0.01  -0.04
    23   6    -0.01   0.00   0.01    -0.01   0.07  -0.02     0.00   0.01   0.00
    24   1    -0.04  -0.01   0.03    -0.20  -0.14   0.28    -0.02  -0.02   0.04
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.01   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
    27   1    -0.01   0.01   0.01     0.05   0.12  -0.15     0.01   0.02  -0.02
    28   7     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    29   6     0.00  -0.01   0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    30   8    -0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    31   1     0.02  -0.01   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    32   1     0.00  -0.01   0.00    -0.04  -0.19   0.08    -0.01  -0.02   0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.06   0.00   0.03     0.00  -0.05  -0.01    -0.03   0.39   0.10
    41   1     0.09   0.15   0.16     0.01   0.01  -0.01    -0.07  -0.10   0.05
    42   8     0.03  -0.03   0.03     0.00   0.00   0.00    -0.01   0.01   0.00
    43   1     0.29  -0.15   0.10     0.01   0.00   0.00    -0.06   0.04  -0.02
    44   1     0.00   0.01  -0.01    -0.01  -0.02   0.00     0.00   0.00   0.00
    45   1     0.02   0.01   0.01     0.02  -0.01  -0.01     0.00   0.00   0.00
    46   1    -0.03  -0.01  -0.01     0.05   0.00   0.01     0.01   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --    991.4878              1005.4091              1017.0293
 Red. masses --      1.6635                 1.4592                 1.7134
 Frc consts  --      0.9635                 0.8691                 1.0442
 IR Inten    --      2.9004                 3.4183                 1.2452
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.11  -0.04     0.00   0.00   0.00    -0.08  -0.08   0.03
     2   6    -0.07  -0.08   0.03     0.00   0.00   0.00     0.07  -0.07  -0.06
     3   6    -0.07  -0.08   0.02     0.00   0.00   0.00    -0.09   0.06   0.06
     4   1     0.46  -0.26  -0.20     0.00   0.00   0.00    -0.04   0.09  -0.09
     5   1    -0.20   0.44   0.17     0.00   0.00   0.00    -0.23   0.26   0.05
     6   1     0.07   0.21  -0.02     0.00   0.00   0.00     0.05   0.03  -0.06
     7   6     0.07   0.06   0.02     0.00   0.00   0.00     0.08   0.03  -0.08
     8   1    -0.12  -0.09  -0.02     0.00   0.00   0.00    -0.19  -0.27   0.12
     9   1     0.04   0.26   0.08     0.00   0.00   0.00    -0.17  -0.06   0.13
    10   1     0.01   0.20   0.03     0.00   0.00   0.00     0.22   0.55   0.20
    11   6    -0.02  -0.02  -0.01     0.00   0.00   0.00     0.02   0.01   0.00
    12   8    -0.04  -0.01  -0.02     0.00   0.00   0.00     0.04   0.01   0.02
    13   7     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.25   0.03  -0.04     0.00   0.00   0.00     0.22  -0.03   0.04
    15   1     0.02  -0.07   0.00     0.00   0.00   0.00     0.00   0.04   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.11  -0.15  -0.19    -0.02   0.00   0.01
    18   1     0.00  -0.01   0.00    -0.15  -0.10  -0.16     0.01   0.04   0.03
    19   1     0.00   0.00   0.00    -0.16  -0.04  -0.03     0.02   0.01   0.00
    20   6     0.00   0.00   0.00     0.08   0.08   0.06    -0.01   0.00   0.00
    21   6     0.00   0.00   0.00     0.03  -0.06  -0.07    -0.02   0.00   0.00
    22   1    -0.01   0.00   0.00     0.11   0.09   0.11     0.03   0.01  -0.01
    23   6     0.00   0.00   0.00    -0.11  -0.04  -0.02     0.01   0.00  -0.02
    24   1    -0.01   0.00   0.00     0.32   0.02  -0.06     0.05   0.00  -0.02
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    26   6     0.00   0.00   0.00    -0.01   0.02   0.02     0.02   0.03   0.02
    27   1     0.00   0.00   0.00    -0.10   0.48   0.28     0.01  -0.05  -0.03
    28   7     0.00   0.00   0.00     0.02  -0.01  -0.02     0.01  -0.01  -0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1     0.00   0.00   0.00     0.01   0.00   0.00     0.03  -0.01   0.00
    32   1     0.00   0.00  -0.01    -0.38   0.05   0.43    -0.02   0.01   0.03
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.06   0.03   0.05     0.00   0.00   0.00     0.09  -0.25  -0.10
    41   1     0.14   0.19  -0.09     0.00   0.00   0.00    -0.14  -0.16   0.07
    42   8     0.02  -0.02   0.01     0.00   0.00   0.00    -0.01   0.02   0.00
    43   1     0.12  -0.07   0.04     0.00   0.00   0.00    -0.10   0.06  -0.03
    44   1     0.00   0.00   0.00    -0.02   0.02   0.02     0.05   0.06   0.04
    45   1     0.01   0.01   0.00    -0.02  -0.01  -0.01    -0.01  -0.01  -0.01
    46   1     0.00   0.00   0.00     0.00  -0.01  -0.03    -0.04  -0.01  -0.01
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1018.6805              1104.3565              1107.1951
 Red. masses --      2.3724                 4.9227                 2.4644
 Frc consts  --      1.4505                 3.5373                 1.7800
 IR Inten    --      6.8174                80.6010               126.5212
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.02  -0.01     0.34  -0.25  -0.08     0.01  -0.01   0.00
     2   6    -0.02   0.01   0.01     0.02  -0.15   0.00     0.00   0.00   0.00
     3   6     0.02  -0.01  -0.01    -0.07   0.06   0.00     0.00   0.00   0.00
     4   1     0.02  -0.02   0.02    -0.08   0.04   0.08     0.00   0.00   0.00
     5   1     0.05  -0.05  -0.01     0.00   0.00   0.03     0.00   0.00   0.00
     6   1    -0.01   0.00   0.01    -0.16   0.11   0.09     0.00   0.00   0.00
     7   6    -0.02   0.00   0.02     0.01   0.08   0.05     0.00   0.00   0.00
     8   1     0.04   0.06  -0.02     0.16   0.22   0.02     0.00   0.01   0.00
     9   1     0.04   0.01  -0.03     0.12   0.07  -0.04     0.01   0.01   0.00
    10   1    -0.05  -0.12  -0.04     0.02  -0.14  -0.03     0.00  -0.01   0.00
    11   6    -0.01   0.00   0.00    -0.01  -0.01   0.05     0.00   0.00   0.00
    12   8    -0.01   0.00   0.00     0.04  -0.01   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.27   0.16   0.00    -0.01   0.00   0.00
    14   1    -0.06   0.01  -0.01    -0.09   0.18   0.09     0.00   0.00   0.00
    15   1     0.00  -0.01   0.00    -0.02   0.17   0.05    -0.01   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.11   0.00   0.03    -0.02   0.00   0.00     0.35  -0.02  -0.02
    18   1     0.08   0.20   0.14    -0.01   0.00  -0.01     0.12   0.12   0.17
    19   1     0.09   0.06   0.03    -0.01  -0.01  -0.01     0.13   0.23   0.16
    20   6    -0.07   0.00   0.00     0.00   0.00   0.00    -0.07   0.07   0.00
    21   6    -0.12  -0.02   0.01     0.00   0.00   0.00     0.06  -0.09  -0.03
    22   1     0.20   0.06  -0.04    -0.01   0.00   0.00     0.10   0.02  -0.01
    23   6     0.03  -0.02  -0.11     0.00   0.00   0.00    -0.07   0.00  -0.01
    24   1     0.33   0.02  -0.14    -0.01   0.00   0.00     0.06  -0.04   0.07
    25   8     0.04  -0.03  -0.02     0.00   0.00   0.00    -0.03   0.02   0.00
    26   6     0.11   0.18   0.12    -0.01   0.00   0.00     0.18  -0.05  -0.14
    27   1     0.06  -0.26  -0.18     0.00   0.01   0.00     0.04  -0.28  -0.10
    28   7     0.06  -0.04  -0.04     0.01   0.00   0.00    -0.17   0.05   0.09
    29   6    -0.04  -0.05   0.07     0.00   0.00   0.00     0.00  -0.01   0.03
    30   8    -0.07  -0.03  -0.02     0.00   0.00   0.00     0.01   0.00  -0.01
    31   1     0.20  -0.08  -0.03     0.00   0.00   0.00     0.02   0.01  -0.01
    32   1    -0.15   0.04   0.19     0.01   0.00  -0.01    -0.19  -0.05   0.21
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    39   1    -0.02   0.00  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    40   1    -0.02   0.05   0.03    -0.15  -0.33   0.11     0.01   0.00  -0.01
    41   1     0.04   0.04  -0.02     0.41  -0.28  -0.13     0.01  -0.01  -0.01
    42   8     0.00   0.00   0.00    -0.05   0.07  -0.04     0.00   0.00   0.00
    43   1     0.03  -0.01   0.01     0.04   0.03   0.00     0.00   0.00   0.00
    44   1     0.29   0.36   0.24    -0.03  -0.01   0.00     0.47  -0.07  -0.14
    45   1    -0.06  -0.02  -0.03    -0.03  -0.01   0.00     0.28   0.05   0.07
    46   1    -0.25  -0.06  -0.06     0.00   0.00  -0.01    -0.15   0.06   0.22
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1149.0889              1163.6287              1189.7058
 Red. masses --      1.4235                 1.6966                 2.0524
 Frc consts  --      1.1074                 1.3535                 1.7115
 IR Inten    --     12.5811                30.9717                83.9440
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03  -0.09     0.00   0.00   0.00     0.07  -0.05  -0.04
     2   6     0.03  -0.03   0.12     0.00   0.00   0.01    -0.02   0.20   0.06
     3   6    -0.01   0.02  -0.07     0.00   0.00   0.00     0.03  -0.11   0.04
     4   1     0.02  -0.07   0.15     0.00   0.00   0.01     0.23  -0.13  -0.17
     5   1     0.23  -0.16   0.02     0.01  -0.01   0.00    -0.12   0.20   0.07
     6   1    -0.22   0.14   0.15    -0.01   0.01   0.01     0.26  -0.06  -0.13
     7   6    -0.01   0.02  -0.06     0.00   0.00   0.00    -0.03  -0.07  -0.08
     8   1     0.01  -0.03   0.14     0.00   0.00   0.01    -0.09  -0.16   0.06
     9   1    -0.15  -0.22   0.03     0.00  -0.01   0.00    -0.20  -0.23   0.03
    10   1     0.18   0.15   0.11     0.01   0.00   0.00     0.05   0.14   0.05
    11   6    -0.02   0.01   0.04     0.00   0.00   0.00    -0.01  -0.02   0.05
    12   8     0.01   0.00  -0.01     0.00   0.00   0.00     0.02   0.00   0.00
    13   7     0.01   0.00  -0.01     0.00   0.00   0.00    -0.08   0.00  -0.02
    14   1    -0.23   0.10   0.07    -0.02   0.00   0.00     0.42  -0.02   0.14
    15   1     0.42  -0.16   0.09     0.01   0.00   0.00     0.27   0.15   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01  -0.01     0.10   0.22   0.35    -0.01   0.00   0.00
    18   1     0.00   0.01   0.01    -0.02  -0.25  -0.10     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.09  -0.04   0.02     0.00  -0.01   0.00
    20   6     0.00   0.00   0.00     0.04  -0.05  -0.05     0.00   0.00   0.00
    21   6     0.00   0.00  -0.01    -0.04   0.04   0.17     0.00   0.00   0.00
    22   1    -0.01   0.00   0.00     0.35   0.04  -0.14     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.03  -0.10     0.00   0.00   0.00
    24   1    -0.01   0.00   0.00     0.20  -0.04   0.03     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.11  -0.01  -0.03     0.00   0.00   0.00
    27   1     0.00   0.00  -0.01    -0.05   0.03   0.13     0.00   0.01   0.00
    28   7     0.00   0.00   0.00    -0.02   0.00  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.08   0.02   0.01     0.01   0.00   0.00
    32   1     0.00   0.00   0.00    -0.14  -0.05   0.17     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    37   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    39   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    40   1    -0.25  -0.13   0.32    -0.01  -0.01   0.01    -0.07   0.42   0.15
    41   1    -0.35  -0.03   0.14    -0.01   0.00   0.00     0.01  -0.08   0.01
    42   8     0.01  -0.01   0.00     0.00   0.00   0.00    -0.02   0.02  -0.02
    43   1    -0.02   0.01  -0.03     0.00   0.00   0.00     0.06  -0.02   0.02
    44   1     0.00   0.00   0.00     0.25  -0.04  -0.04     0.00  -0.01  -0.01
    45   1    -0.02   0.00   0.00     0.56   0.00  -0.05     0.00   0.00   0.00
    46   1    -0.01   0.00   0.00     0.12   0.01   0.14    -0.01   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1193.5730              1202.5487              1232.0851
 Red. masses --      2.4740                 1.2736                 1.8126
 Frc consts  --      2.0765                 1.0851                 1.6212
 IR Inten    --     78.5051               196.0217                29.0451
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.07   0.04     0.00   0.01   0.03
     2   6     0.00  -0.01   0.00     0.00  -0.06  -0.03     0.19   0.01  -0.04
     3   6     0.00   0.00   0.00    -0.01   0.03  -0.01    -0.12  -0.04  -0.02
     4   1    -0.01   0.00   0.00    -0.06   0.04   0.04     0.26  -0.18  -0.10
     5   1     0.00  -0.01   0.00     0.02  -0.04  -0.02    -0.06   0.28   0.18
     6   1    -0.01   0.00   0.00    -0.06   0.01   0.03    -0.07   0.35   0.06
     7   6     0.00   0.00   0.00     0.01   0.01   0.03    -0.12   0.03   0.01
     8   1     0.00   0.01   0.00     0.04   0.07  -0.05     0.23   0.30   0.05
     9   1     0.01   0.01   0.00     0.07   0.11   0.00     0.03  -0.31  -0.16
    10   1     0.00   0.00   0.00    -0.06  -0.02  -0.02     0.04  -0.33  -0.02
    11   6     0.00   0.00   0.00     0.01  -0.01  -0.04    -0.01   0.04   0.00
    12   8     0.00   0.00   0.00    -0.03  -0.01   0.00    -0.02   0.00  -0.01
    13   7     0.00   0.00   0.00    -0.07  -0.05  -0.02     0.00  -0.01   0.01
    14   1     0.00   0.00   0.00     0.58  -0.06   0.22     0.06  -0.02   0.01
    15   1     0.01   0.00   0.00     0.56   0.12   0.07    -0.01   0.02   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.51   0.12   0.06     0.01   0.00   0.00     0.00   0.00   0.00
    18   1    -0.15   0.00  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.12  -0.37  -0.27     0.00   0.01   0.00     0.00   0.00   0.00
    20   6     0.07  -0.09   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.12   0.15   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.02   0.04   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.02  -0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.16   0.05  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.09   0.04   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.20  -0.07  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.29   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.06   0.02   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.03  -0.04  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.03   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.23  -0.04  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    32   1    -0.04   0.10   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
    40   1     0.00  -0.01  -0.01     0.01  -0.12  -0.05     0.29   0.01  -0.12
    41   1    -0.01   0.01   0.00    -0.04   0.42   0.05    -0.18  -0.10   0.16
    42   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.04  -0.02   0.02
    43   1     0.00   0.00   0.00     0.09  -0.05   0.04    -0.13   0.05  -0.06
    44   1     0.10  -0.21  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    45   1    -0.21   0.05   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1234.5651              1262.4944              1265.0573
 Red. masses --      1.7713                 1.9964                 1.8150
 Frc consts  --      1.5907                 1.8748                 1.7114
 IR Inten    --     24.3425               323.7895               165.3851
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.04   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.04  -0.01   0.02    -0.01   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03   0.00  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.06  -0.06   0.01    -0.01   0.01   0.00
     5   1     0.00   0.00   0.00     0.04   0.02   0.04    -0.01   0.00   0.00
     6   1     0.00   0.00   0.00    -0.06   0.10   0.04     0.01  -0.01  -0.01
     7   6     0.00   0.00   0.00    -0.03   0.01  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.05   0.06   0.05    -0.01  -0.01  -0.01
     9   1     0.00   0.00   0.00    -0.01  -0.09  -0.04     0.00   0.01   0.00
    10   1     0.00   0.00   0.00     0.05  -0.05   0.01    -0.01   0.00   0.00
    11   6     0.00   0.00   0.00     0.05  -0.11   0.01     0.00   0.01   0.00
    12   8     0.00   0.00   0.00     0.10   0.02   0.04    -0.01   0.00  -0.01
    13   7     0.00   0.00   0.00     0.04   0.01   0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.09   0.00  -0.05     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.10  -0.04  -0.01     0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.23   0.21   0.04     0.02   0.00   0.00     0.19   0.06   0.10
    18   1     0.05   0.30   0.14     0.01   0.01   0.01     0.06   0.03   0.07
    19   1     0.16  -0.22  -0.22     0.01   0.01   0.00     0.07   0.04   0.02
    20   6    -0.07  -0.08   0.05     0.00   0.00   0.00    -0.03  -0.01  -0.01
    21   6     0.12   0.14  -0.01     0.01   0.00   0.00     0.06   0.00   0.05
    22   1    -0.18   0.13   0.30    -0.01   0.00   0.01     0.06   0.04   0.04
    23   6    -0.04  -0.11   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.02
    24   1     0.29   0.07  -0.24     0.00   0.00   0.00     0.10  -0.01  -0.01
    25   8     0.04  -0.01   0.00    -0.02   0.00   0.00    -0.15   0.02   0.00
    26   6    -0.03   0.01   0.01    -0.01   0.01   0.00    -0.06   0.03  -0.05
    27   1     0.08  -0.12  -0.26     0.00  -0.01   0.00     0.01  -0.11  -0.06
    28   7    -0.01   0.00  -0.02    -0.01   0.00  -0.01     0.02   0.00  -0.01
    29   6    -0.01   0.03  -0.02     0.01  -0.01   0.00     0.05  -0.09   0.01
    30   8    -0.03  -0.01   0.00     0.01   0.00   0.00     0.09   0.03   0.00
    31   1    -0.17   0.04   0.02     0.10  -0.03  -0.01     0.70  -0.19  -0.07
    32   1    -0.17   0.20   0.15     0.00   0.00   0.00    -0.09   0.01   0.09
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.01
    37   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.01   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.17   0.02  -0.08    -0.02   0.00   0.01
    41   1     0.00   0.00   0.00    -0.05   0.25  -0.01     0.00  -0.04   0.01
    42   8     0.00   0.00   0.00    -0.16   0.06  -0.08     0.02  -0.01   0.01
    43   1     0.00   0.00   0.00     0.71  -0.32   0.34    -0.08   0.04  -0.04
    44   1    -0.18  -0.15  -0.10    -0.04   0.06   0.03    -0.33   0.28   0.10
    45   1     0.17  -0.01  -0.03     0.02   0.03   0.00    -0.16   0.05   0.02
    46   1     0.05   0.00   0.05     0.10   0.00   0.00     0.20   0.00  -0.08
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1272.2110              1293.4713              1303.3775
 Red. masses --      1.4036                 1.2744                 1.3373
 Frc consts  --      1.3385                 1.2562                 1.3385
 IR Inten    --    198.1447                45.7385                 1.6163
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01  -0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03   0.13
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.06
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.07   0.13
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.15  -0.07   0.03
     6   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.15   0.08   0.08
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.06
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.01   0.14
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12  -0.11   0.03
    10   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.12   0.10   0.07
    11   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    12   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.03
    14   1    -0.01   0.00   0.00    -0.01   0.00  -0.01     0.33  -0.15  -0.08
    15   1    -0.01  -0.01   0.00    -0.01   0.00   0.00    -0.38   0.17  -0.07
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.08   0.21     0.15   0.01  -0.06     0.00   0.00   0.00
    18   1     0.01  -0.05   0.01    -0.02   0.03  -0.02     0.00   0.00   0.00
    19   1     0.02   0.01   0.00    -0.02  -0.01   0.00     0.00   0.00   0.00
    20   6    -0.01   0.00  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    21   6     0.03  -0.02   0.09    -0.02   0.00  -0.03     0.00   0.00   0.00
    22   1     0.19   0.03  -0.06    -0.08  -0.01   0.04     0.00   0.00   0.00
    23   6    -0.03   0.02  -0.05     0.01  -0.01   0.02     0.00   0.00   0.00
    24   1     0.11  -0.04   0.06    -0.03   0.02  -0.04     0.00   0.00   0.00
    25   8     0.03   0.00   0.00    -0.05   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.02  -0.10    -0.07   0.00   0.06     0.00   0.00   0.00
    27   1     0.03  -0.10  -0.04     0.01   0.00  -0.01     0.00   0.00   0.00
    28   7     0.08   0.02   0.05     0.05   0.03  -0.01     0.00   0.00   0.00
    29   6     0.00   0.01   0.00     0.01  -0.01  -0.05     0.00   0.00   0.00
    30   8    -0.01   0.00   0.00     0.04   0.01   0.01     0.00   0.00   0.00
    31   1    -0.22   0.07   0.02     0.29  -0.09  -0.01     0.00   0.00   0.00
    32   1    -0.11  -0.05   0.11     0.05   0.03  -0.06     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    37   1    -0.03   0.01   0.00    -0.04   0.02   0.00     0.00   0.00   0.00
    38   1     0.01  -0.02  -0.02     0.02  -0.03  -0.02     0.00   0.00   0.00
    39   1     0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    40   1     0.01   0.00  -0.01     0.01   0.00   0.00     0.18   0.02   0.02
    41   1    -0.01   0.01   0.00     0.00   0.01   0.00     0.49   0.22  -0.40
    42   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.01
    43   1     0.04  -0.02   0.02     0.02  -0.01   0.01    -0.11   0.05  -0.05
    44   1    -0.24  -0.13  -0.17     0.30  -0.34  -0.14    -0.01   0.00   0.00
    45   1    -0.60  -0.12   0.04     0.21  -0.22  -0.10    -0.01   0.00   0.00
    46   1    -0.49  -0.02  -0.18    -0.71  -0.01   0.09     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1343.9222              1375.3123              1397.9755
 Red. masses --      1.3865                 1.4419                 1.4040
 Frc consts  --      1.4754                 1.6069                 1.6166
 IR Inten    --     23.8844                10.8081                 1.5645
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03  -0.11   0.08     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.03   0.00  -0.03     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.05  -0.03  -0.03     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.02   0.02  -0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00   0.06     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.02  -0.07  -0.03     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.09  -0.01   0.03     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.05  -0.09  -0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00    -0.03   0.01   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.01   0.04  -0.03     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.37   0.15   0.03     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.32  -0.21   0.07     0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.36   0.21   0.05     0.00   0.00   0.00    -0.40   0.48   0.62
    18   1    -0.08   0.07  -0.06     0.00   0.00   0.00    -0.03   0.20   0.04
    19   1    -0.03  -0.10  -0.06     0.00   0.00   0.00     0.07  -0.07  -0.03
    20   6     0.02  -0.02   0.03     0.00   0.00   0.00    -0.01  -0.03   0.06
    21   6    -0.05   0.04  -0.05     0.00   0.00   0.00     0.08  -0.08  -0.12
    22   1    -0.08  -0.03   0.04     0.00   0.00   0.00     0.00  -0.02  -0.09
    23   6     0.01  -0.03   0.04     0.00   0.00   0.00    -0.02   0.05  -0.01
    24   1     0.00   0.06  -0.11     0.00   0.00   0.00    -0.12  -0.05   0.14
    25   8     0.00   0.02   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6    -0.06  -0.06  -0.08     0.00   0.00   0.00    -0.02   0.00   0.02
    27   1     0.02   0.12  -0.02     0.00   0.00   0.00     0.02   0.18  -0.06
    28   7     0.03   0.01   0.03     0.00   0.00   0.00     0.00   0.00  -0.01
    29   6     0.02  -0.06   0.04     0.00   0.00   0.00    -0.01   0.02   0.01
    30   8     0.00   0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    31   1    -0.19   0.07   0.01     0.00   0.00   0.00     0.08  -0.03  -0.01
    32   1     0.08   0.07  -0.10     0.00   0.00   0.00    -0.06  -0.12   0.10
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.13   0.31  -0.04     0.00   0.01   0.00
    41   1     0.00   0.00   0.00     0.16   0.55  -0.08     0.01   0.00   0.00
    42   8     0.00   0.00   0.00     0.01   0.05   0.01     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.34   0.20  -0.15     0.00   0.00   0.00
    44   1     0.49   0.52   0.30     0.00   0.00   0.00     0.07   0.03   0.04
    45   1    -0.21  -0.04   0.02     0.00   0.00   0.00     0.06  -0.01  -0.02
    46   1    -0.07   0.00  -0.10     0.00   0.00   0.00    -0.04   0.00   0.02
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1404.7448              1420.9346              1434.0085
 Red. masses --      1.3645                 1.3244                 1.3306
 Frc consts  --      1.5865                 1.5755                 1.6121
 IR Inten    --     25.4319                 1.8727                 9.4623
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.03   0.08     0.01   0.01  -0.05     0.01   0.00   0.00
     2   6    -0.03  -0.07   0.02     0.04  -0.12  -0.05    -0.01   0.00   0.00
     3   6     0.01   0.02   0.00     0.04   0.00   0.05     0.00   0.00   0.00
     4   1    -0.03   0.01   0.06    -0.17   0.14  -0.04     0.00   0.00   0.01
     5   1    -0.01  -0.01  -0.03    -0.19   0.08  -0.08     0.00   0.00   0.00
     6   1    -0.04  -0.06   0.02     0.00  -0.04   0.06    -0.01  -0.01   0.00
     7   6    -0.02   0.02  -0.03    -0.04   0.02  -0.02     0.00   0.00   0.00
     8   1     0.06   0.04   0.10     0.09   0.11   0.05     0.00   0.00   0.01
     9   1    -0.04  -0.03  -0.01     0.03  -0.02  -0.08    -0.01   0.00   0.00
    10   1     0.10   0.04   0.04     0.13   0.02   0.08     0.00   0.00   0.00
    11   6    -0.03   0.09  -0.02     0.00   0.01   0.00     0.00   0.00   0.00
    12   8     0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.03   0.00  -0.05     0.01  -0.01   0.03     0.00   0.00   0.00
    14   1    -0.15   0.10   0.09     0.12  -0.07  -0.05     0.00   0.00   0.00
    15   1     0.35  -0.10   0.04    -0.22   0.09  -0.03    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.53   0.27   0.22
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.05  -0.07
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14  -0.06   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00   0.02
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.10  -0.05  -0.02
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09  -0.08  -0.07
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01   0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.05  -0.07
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.01
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.02   0.02
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.05
    28   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.03
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.04  -0.02
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.13   0.05   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.07  -0.03
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    39   1    -0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    40   1     0.28   0.44  -0.14    -0.31   0.67   0.36     0.04   0.02  -0.03
    41   1     0.35  -0.50  -0.14    -0.17   0.15   0.06    -0.03   0.00   0.02
    42   8     0.00  -0.04   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    43   1     0.22  -0.14   0.12     0.03  -0.02   0.01    -0.01   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.62   0.05   0.02
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.21  -0.03  -0.06
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14   0.02   0.11
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1437.1544              1445.8433              1458.7403
 Red. masses --      1.3318                 1.6869                 1.2620
 Frc consts  --      1.6206                 2.0776                 1.5822
 IR Inten    --     29.9755                65.4156                 6.7140
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.02  -0.03     0.01   0.00   0.00     0.00   0.00   0.00
     2   6    -0.10  -0.05   0.04    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.02   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01  -0.03   0.09     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.01  -0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.12  -0.07   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.01   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.06   0.02   0.09     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.09   0.04   0.07    -0.01   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00  -0.05   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.08  -0.04  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    15   1    -0.13   0.07  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06  -0.03  -0.02     0.47   0.19   0.12    -0.01   0.07   0.08
    18   1     0.01  -0.01   0.01    -0.05   0.07  -0.05    -0.10  -0.29  -0.05
    19   1     0.01   0.00   0.00    -0.08  -0.01   0.04    -0.02  -0.21  -0.29
    20   6     0.00   0.00   0.00     0.02  -0.01   0.01     0.00   0.07   0.05
    21   6     0.01   0.00   0.00    -0.08  -0.02  -0.01     0.01  -0.02  -0.03
    22   1     0.01   0.01   0.00    -0.12   0.00   0.04     0.41  -0.15  -0.20
    23   6     0.00   0.00   0.00     0.04  -0.01   0.00    -0.09   0.00   0.07
    24   1     0.00   0.00   0.01    -0.11  -0.01  -0.02     0.34   0.19  -0.19
    25   8     0.00   0.00   0.00     0.02  -0.07  -0.02     0.00  -0.01   0.00
    26   6    -0.01   0.00   0.00     0.00   0.05  -0.04     0.00   0.02   0.01
    27   1     0.00   0.00   0.00    -0.01   0.07   0.04     0.12  -0.26  -0.11
    28   7     0.00   0.00   0.00     0.00  -0.04   0.03    -0.01  -0.01   0.00
    29   6     0.00   0.00   0.00    -0.09   0.16   0.04    -0.01   0.02   0.00
    30   8     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00     0.40  -0.16  -0.04     0.07  -0.03  -0.01
    32   1     0.00   0.00   0.00     0.00   0.04   0.05     0.21  -0.01  -0.40
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    40   1     0.54   0.24  -0.43     0.03   0.01  -0.02     0.00   0.00   0.00
    41   1    -0.44  -0.02   0.33    -0.02   0.00   0.02     0.00   0.00   0.00
    42   8     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.13   0.08  -0.07    -0.01   0.01  -0.01     0.00   0.00   0.00
    44   1     0.03   0.01   0.01     0.18  -0.31  -0.27     0.04  -0.07  -0.04
    45   1     0.00   0.00   0.00    -0.31   0.09   0.10     0.00   0.03   0.01
    46   1     0.00   0.00   0.00     0.30  -0.03  -0.15     0.08   0.00  -0.01
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1466.0242              1475.7105              1481.5278
 Red. masses --      1.2644                 1.2590                 1.2275
 Frc consts  --      1.6011                 1.6154                 1.5874
 IR Inten    --      4.3303                11.7699                 8.6274
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.02  -0.01
     2   6    -0.01   0.04   0.01     0.00   0.00   0.00     0.01  -0.01  -0.01
     3   6     0.06  -0.07  -0.03     0.00   0.00   0.00    -0.08   0.07   0.03
     4   1    -0.33   0.11   0.03     0.00   0.00   0.00     0.35  -0.13  -0.04
     5   1    -0.17   0.31  -0.01     0.00   0.00   0.00     0.25  -0.33   0.07
     6   1    -0.18   0.27   0.25     0.00   0.00   0.00     0.25  -0.24  -0.30
     7   6    -0.05  -0.09  -0.02     0.00   0.00   0.00    -0.05  -0.07  -0.01
     8   1     0.30   0.21   0.03     0.00   0.00   0.00     0.25   0.19   0.03
     9   1     0.14   0.43  -0.08     0.00   0.00   0.00     0.18   0.36  -0.13
    10   1     0.15   0.30   0.25     0.00   0.00   0.00     0.20   0.23   0.25
    11   6     0.00  -0.02   0.00     0.00   0.00   0.00     0.00  -0.02   0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.07   0.02  -0.01     0.00   0.00   0.00     0.01  -0.01  -0.01
    15   1     0.05  -0.04   0.01     0.00   0.00   0.00    -0.03   0.02   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.05   0.02   0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.13   0.39   0.09     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.11   0.28   0.38     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.10  -0.05     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.30  -0.09  -0.11     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.06  -0.01   0.05     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.24   0.13  -0.14     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.04   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.15   0.41   0.11     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.03  -0.03  -0.02     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.07   0.03   0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.14   0.03  -0.28     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.02  -0.14  -0.04     0.00   0.00   0.00    -0.03   0.01   0.03
    41   1     0.05  -0.03  -0.02     0.00   0.00   0.00    -0.03  -0.07   0.02
    42   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    43   1    -0.03   0.02  -0.02     0.00   0.00   0.00    -0.02   0.01  -0.01
    44   1     0.00   0.00   0.00     0.04  -0.15  -0.11     0.00   0.00   0.00
    45   1     0.00   0.00   0.00    -0.08   0.03   0.03     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.07  -0.01  -0.02     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1496.9592              1513.7478              1528.0659
 Red. masses --      1.9612                 2.4447                 1.0446
 Frc consts  --      2.5893                 3.3005                 1.4371
 IR Inten    --    138.8867                97.7414                 2.2207
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03  -0.18  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02   0.04   0.02     0.00  -0.01  -0.01
     3   6     0.00   0.00   0.00    -0.01   0.01  -0.01    -0.02  -0.02   0.03
     4   1     0.00   0.00   0.00     0.09  -0.09   0.13    -0.14   0.18  -0.34
     5   1     0.00   0.00   0.00     0.00   0.05   0.02     0.16  -0.22   0.05
     6   1     0.00   0.00   0.00    -0.02  -0.15  -0.04     0.22   0.38  -0.06
     7   6     0.00   0.00   0.00     0.00  -0.02  -0.02     0.01   0.00  -0.04
     8   1     0.00   0.00   0.00     0.07   0.00   0.11     0.16  -0.04   0.46
     9   1     0.00   0.00   0.00    -0.05   0.14   0.05    -0.28   0.29   0.27
    10   1     0.00   0.00   0.00     0.04   0.04   0.03    -0.06  -0.23  -0.15
    11   6     0.00  -0.01   0.00    -0.08   0.26  -0.06     0.00   0.01   0.00
    12   8     0.00   0.00   0.00     0.01  -0.03   0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.02   0.03   0.02     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.08  -0.01  -0.09     0.01  -0.01  -0.01
    15   1     0.00   0.00   0.00    -0.07  -0.10   0.02     0.00  -0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.15   0.08   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.02  -0.14   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.02  -0.09  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.01   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.25  -0.03  -0.03    -0.01   0.00   0.00     0.00   0.00   0.00
    23   6     0.03   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.06  -0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.03   0.06   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.04   0.15   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.04  -0.12  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00  -0.04   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.11  -0.16  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.03   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.31   0.12   0.04    -0.01   0.00   0.00     0.00   0.00   0.00
    32   1    -0.05  -0.16   0.16     0.00  -0.01   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    37   1     0.01  -0.01   0.00     0.05   0.00   0.02     0.00   0.00   0.00
    38   1    -0.01   0.01   0.01    -0.01  -0.03   0.03     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.11  -0.04  -0.10    -0.01   0.00   0.00
    41   1     0.01  -0.02   0.00    -0.21   0.69   0.08    -0.01   0.00   0.01
    42   8     0.00   0.00   0.00     0.03  -0.09   0.02     0.00   0.00   0.00
    43   1    -0.01   0.01   0.00     0.33  -0.22   0.17     0.01  -0.01   0.01
    44   1     0.32  -0.41  -0.32     0.01  -0.01  -0.01     0.00   0.00   0.00
    45   1    -0.23   0.13   0.09    -0.01   0.01   0.00     0.00   0.00   0.00
    46   1     0.33  -0.03  -0.10     0.02   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1535.5037              1542.1970              1543.9532
 Red. masses --      1.0613                 1.0445                 1.0469
 Frc consts  --      1.4743                 1.4636                 1.4703
 IR Inten    --      1.4734                 7.8627                 3.1326
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01  -0.03   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.02  -0.02  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.28   0.05   0.18     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.34   0.14   0.33     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.30   0.15  -0.21     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.02  -0.02   0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.15   0.22  -0.31     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.13  -0.21   0.11     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.33   0.33  -0.08     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.03   0.00  -0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.03  -0.04     0.00   0.00   0.00     0.00   0.05   0.07
    18   1     0.14  -0.27   0.15     0.00   0.00   0.00     0.31  -0.09   0.28
    19   1     0.43   0.02  -0.11     0.00   0.00   0.00     0.06  -0.13  -0.21
    20   6    -0.04   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.02
    21   6    -0.01   0.02   0.02     0.00   0.00   0.00    -0.01  -0.02  -0.01
    22   1    -0.26  -0.33  -0.36     0.00   0.00   0.00     0.31  -0.01  -0.02
    23   6     0.02   0.02   0.03     0.00   0.00   0.00     0.02  -0.04   0.01
    24   1     0.05   0.23  -0.32     0.00   0.00   0.00    -0.44   0.06  -0.18
    25   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.02  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    27   1    -0.05   0.27  -0.04     0.00   0.00   0.00    -0.16  -0.01   0.33
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.02   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.04  -0.02  -0.01     0.00   0.00   0.00    -0.03   0.01   0.00
    32   1    -0.08  -0.26   0.25     0.00   0.00   0.00    -0.09   0.52   0.05
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.02   0.11   0.01     0.00   0.00   0.00
    41   1     0.00   0.00   0.00    -0.02   0.02   0.01     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    44   1    -0.02   0.03   0.02     0.00   0.00   0.00    -0.01  -0.01  -0.01
    45   1     0.01  -0.01  -0.01     0.00   0.00   0.00    -0.03   0.02   0.01
    46   1    -0.05   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.02
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1549.5781              1550.7461              1557.5028
 Red. masses --      1.0811                 1.0623                 1.0524
 Frc consts  --      1.5294                 1.5051                 1.5041
 IR Inten    --      6.7341                 6.6627                32.4661
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
     2   6    -0.05  -0.01   0.03     0.00   0.00   0.00    -0.01   0.00  -0.03
     3   6     0.00  -0.03   0.00     0.00   0.00   0.00     0.00  -0.01  -0.04
     4   1    -0.22   0.17  -0.21     0.00   0.00   0.00    -0.18  -0.11   0.50
     5   1     0.21  -0.14   0.10     0.00   0.00   0.00     0.18   0.38   0.30
     6   1     0.22   0.35  -0.06     0.00   0.00   0.00     0.12  -0.19  -0.17
     7   6    -0.02   0.03   0.02     0.00   0.00   0.00    -0.01   0.02  -0.01
     8   1    -0.32  -0.19  -0.15     0.00   0.00   0.00    -0.10  -0.18   0.32
     9   1     0.37  -0.12  -0.34     0.00   0.00   0.00     0.04   0.20  -0.02
    10   1     0.36  -0.06   0.21     0.00   0.00   0.00     0.22  -0.32   0.01
    11   6    -0.01   0.02   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.03   0.00   0.02     0.00   0.00   0.00     0.03   0.00   0.02
    15   1    -0.02   0.03  -0.01     0.00   0.00   0.00     0.00   0.02   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.09   0.01   0.02     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.14  -0.35  -0.09     0.00   0.00   0.00
    19   1     0.01   0.00   0.00     0.52   0.12   0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.03   0.00   0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.04  -0.02   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.18   0.21   0.22     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00  -0.02  -0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.11  -0.15   0.19     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.11   0.36  -0.38     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.05   0.22  -0.14     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.10   0.02  -0.09     0.00   0.00   0.00    -0.08   0.00   0.01
    41   1    -0.05   0.04   0.03     0.00   0.00   0.00    -0.02  -0.04   0.02
    42   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    43   1     0.03  -0.02   0.01     0.00   0.00   0.00    -0.02   0.02  -0.02
    44   1     0.00   0.00   0.00    -0.05  -0.02  -0.02     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.04   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1564.3099              1659.4640              1681.5693
 Red. masses --      1.0486                 1.0867                 1.0908
 Frc consts  --      1.5118                 1.7631                 1.8173
 IR Inten    --     22.0275                92.7522               133.6852
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.01  -0.02  -0.01    -0.01  -0.01   0.00
    12   8     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.02   0.00     0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.08   0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.35  -0.12   0.32     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.14  -0.13  -0.24     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.02   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.03   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.13   0.19   0.23     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.02   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.32  -0.18   0.33     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.19   0.07   0.34     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   1     0.15  -0.29  -0.21     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00    -0.03   0.04  -0.04     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02  -0.07
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.18   0.21   0.65
    37   1     0.00   0.00   0.00     0.60  -0.02   0.31    -0.01   0.00  -0.01
    38   1     0.00   0.00   0.00    -0.03  -0.59   0.42     0.00   0.01  -0.01
    39   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.10  -0.56   0.41
    40   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.02   0.01  -0.01    -0.01   0.00   0.00
    44   1     0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    45   1    -0.02   0.01   0.00    -0.02   0.05   0.01     0.00   0.00   0.00
    46   1    -0.03   0.00   0.02    -0.03   0.00   0.04     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1709.2386              1733.7152              1810.0422
 Red. masses --      1.0884                 1.0963                 8.9935
 Frc consts  --      1.8734                 1.9415                17.3604
 IR Inten    --     96.3683                65.1640               924.4307
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.02   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.02   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   6    -0.02   0.00  -0.01    -0.01   0.00   0.00     0.07   0.02   0.03
    12   8     0.01   0.00   0.01     0.00   0.00   0.00    -0.04  -0.01  -0.02
    13   7     0.03  -0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.27   0.31   0.57     0.00   0.00   0.00    -0.02   0.01   0.01
    15   1    -0.08   0.68  -0.16     0.00   0.00   0.00    -0.01   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.01     0.02   0.00   0.01
    18   1     0.00   0.00   0.00     0.03   0.00   0.02    -0.01   0.00  -0.01
    19   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01   0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.01   0.00
    26   6     0.00   0.00   0.00     0.01   0.01   0.01    -0.04  -0.07  -0.03
    27   1     0.00   0.00   0.00    -0.01   0.00   0.03     0.00   0.01   0.00
    28   7     0.00   0.00   0.00    -0.03   0.04   0.05     0.01   0.00  -0.02
    29   6     0.00   0.00   0.00     0.03   0.01   0.00     0.62   0.28   0.09
    30   8     0.00   0.00   0.00    -0.02  -0.01   0.00    -0.38  -0.16  -0.05
    31   1     0.00   0.00   0.00     0.01   0.00   0.00     0.40  -0.13  -0.04
    32   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.03   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.03
    37   1    -0.02   0.00  -0.01     0.05   0.00   0.02     0.00   0.00   0.00
    38   1     0.00   0.02  -0.01     0.00  -0.04   0.02     0.00  -0.01   0.00
    39   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.05  -0.04
    40   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1    -0.01   0.06  -0.02     0.00   0.00   0.00    -0.01  -0.03   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.02   0.02
    44   1     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.05   0.04
    45   1     0.00   0.00   0.00     0.20  -0.62  -0.17    -0.05   0.20   0.05
    46   1     0.00   0.00   0.00     0.14   0.02  -0.71    -0.16   0.01   0.27
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1813.3070              3110.4361              3111.8737
 Red. masses --      8.6789                 1.0408                 1.0652
 Frc consts  --     16.8135                 5.9331                 6.0774
 IR Inten    --    689.2052                23.6969                 6.3043
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.01  -0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.60   0.20   0.25     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.36  -0.11  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.13   0.09   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.03   0.14  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01  -0.04   0.04    -0.09   0.50  -0.44
    18   1     0.00   0.00   0.00     0.23   0.01  -0.24     0.12   0.00  -0.14
    19   1     0.00   0.00   0.00     0.10  -0.42   0.34     0.09  -0.35   0.28
    20   6     0.00   0.00   0.00     0.00   0.04   0.00     0.00   0.03   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.04   0.04
    22   1     0.00   0.00   0.00    -0.06   0.42  -0.34     0.04  -0.35   0.28
    23   6     0.00   0.00   0.00    -0.02  -0.02   0.02     0.01   0.02  -0.02
    24   1     0.00   0.00   0.00     0.01  -0.18  -0.11    -0.01   0.11   0.06
    25   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.01  -0.01
    27   1     0.00   0.00   0.00    -0.32  -0.04  -0.15    -0.18  -0.02  -0.08
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.06  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.04   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.04   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.29   0.03   0.18    -0.16  -0.02  -0.10
    33   8    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.05   0.03   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.11   0.00   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.03  -0.16   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.02  -0.06   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.05   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    41   1    -0.09  -0.20   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    42   8    -0.07   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.33  -0.18   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    44   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00  -0.07   0.11
    45   1     0.02  -0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    46   1    -0.01   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3112.7196              3118.5000              3120.0716
 Red. masses --      1.0371                 1.0601                 1.0378
 Frc consts  --      5.9203                 6.0739                 5.9522
 IR Inten    --     34.6755                57.8607                23.5938
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
     3   6     0.01  -0.01   0.00     0.00   0.00   0.00    -0.04   0.03   0.00
     4   1     0.07   0.12   0.05     0.00   0.00   0.00    -0.21  -0.41  -0.16
     5   1    -0.09  -0.06   0.12     0.00   0.00   0.00     0.27   0.19  -0.37
     6   1    -0.11   0.04  -0.15     0.00   0.00   0.00     0.39  -0.14   0.51
     7   6    -0.03  -0.04  -0.02     0.00   0.00   0.00    -0.01  -0.01  -0.01
     8   1    -0.34   0.37   0.13     0.00   0.00   0.00    -0.10   0.11   0.04
     9   1     0.43  -0.09   0.50     0.00   0.00   0.00     0.13  -0.03   0.16
    10   1     0.23   0.13  -0.37     0.00   0.00   0.00     0.06   0.03  -0.10
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.09   0.49  -0.43     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.18  -0.01   0.19     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.05   0.22  -0.17     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00  -0.02  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.01  -0.04   0.04     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.04   0.30  -0.24     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.02  -0.01   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01  -0.18  -0.11     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.23   0.03   0.10     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.29   0.04   0.18     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.03   0.00  -0.04     0.00   0.00   0.00    -0.06   0.01  -0.07
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00    -0.01  -0.11   0.18     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3144.3245              3145.0315              3171.7153
 Red. masses --      1.0831                 1.0844                 1.0885
 Frc consts  --      6.3091                 6.3199                 6.4514
 IR Inten    --      6.7860                 2.5498                 0.8967
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.02    -0.04  -0.01  -0.06
     2   6     0.00   0.00   0.00    -0.05   0.01  -0.06    -0.01   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.01
     4   1     0.00   0.00   0.00    -0.06  -0.12  -0.04    -0.03  -0.05  -0.02
     5   1     0.00   0.00   0.00     0.07   0.05  -0.09     0.03   0.02  -0.03
     6   1     0.00   0.00   0.00    -0.05   0.02  -0.06    -0.03   0.01  -0.04
     7   6     0.00   0.00   0.00     0.01  -0.01   0.01     0.02  -0.02   0.01
     8   1     0.00   0.00   0.00    -0.12   0.13   0.05    -0.16   0.18   0.07
     9   1     0.00   0.00   0.00    -0.08   0.01  -0.09    -0.15   0.03  -0.18
    10   1     0.00   0.00   0.00     0.07   0.03  -0.10     0.05   0.02  -0.07
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03   0.17  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.03   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.04   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.03   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.08   0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00  -0.01     0.56  -0.12   0.70     0.10  -0.03   0.14
    41   1     0.00   0.00   0.00    -0.16  -0.02  -0.23     0.51   0.05   0.75
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.02   0.51  -0.82     0.00   0.00  -0.01     0.00   0.00   0.00
    45   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3173.8369              3178.2783              3181.7833
 Red. masses --      1.0999                 1.1002                 1.0989
 Frc consts  --      6.5279                 6.5482                 6.5548
 IR Inten    --     12.1551                48.7479                85.0843
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.00   0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.00  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.06   0.11   0.04     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.08  -0.05   0.10     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.11  -0.04   0.15     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.07  -0.05   0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.44   0.50   0.18     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.35   0.06  -0.42     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00  -0.02   0.02     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.04   0.04     0.00   0.00   0.00     0.03  -0.14   0.12
    18   1     0.11   0.00  -0.11     0.00   0.00   0.00    -0.25   0.00   0.24
    19   1    -0.05   0.23  -0.18     0.00   0.00   0.00     0.10  -0.43   0.33
    20   6     0.02  -0.02   0.04     0.00   0.00   0.00    -0.03   0.03  -0.07
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    22   1     0.04  -0.38   0.30     0.00   0.00   0.00     0.02  -0.20   0.16
    23   6    -0.05   0.03  -0.05     0.00   0.00   0.00    -0.03   0.02  -0.03
    24   1     0.00  -0.08  -0.07     0.00   0.00   0.00     0.00  -0.05  -0.04
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.31  -0.05  -0.14     0.00   0.00   0.00     0.51   0.09   0.23
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.60   0.09   0.36     0.00   0.00   0.00     0.32   0.05   0.19
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.15   0.03  -0.18     0.00   0.00   0.00
    41   1     0.00   0.00   0.00    -0.15  -0.01  -0.22     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00  -0.02   0.03     0.00   0.00   0.00     0.00  -0.02   0.03
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3186.0395              3192.3978              3192.9801
 Red. masses --      1.1024                 1.1005                 1.1024
 Frc consts  --      6.5932                 6.6080                 6.6218
 IR Inten    --     10.6682                68.2693                49.5038
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
     2   6     0.01   0.00   0.01    -0.01   0.00  -0.02     0.00   0.00   0.00
     3   6     0.00  -0.02   0.06    -0.01   0.00  -0.06     0.00   0.00   0.00
     4   1    -0.05  -0.10  -0.02     0.10   0.19   0.06     0.00   0.00   0.00
     5   1     0.28   0.18  -0.35    -0.23  -0.15   0.29     0.00   0.00   0.00
     6   1    -0.29   0.10  -0.36     0.29  -0.11   0.36     0.00   0.00   0.00
     7   6     0.03   0.00  -0.06     0.01   0.01  -0.06     0.00   0.00   0.00
     8   1    -0.20   0.24   0.07    -0.08   0.09   0.02     0.00   0.00   0.00
     9   1     0.12  -0.02   0.12     0.22  -0.04   0.24     0.00   0.00   0.00
    10   1    -0.31  -0.19   0.50    -0.31  -0.18   0.48     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.02
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.54   0.00   0.59
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.09   0.07
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.01  -0.03
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.51  -0.08  -0.25
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00  -0.02
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.06   0.01  -0.07     0.17  -0.04   0.21     0.00   0.00   0.00
    41   1    -0.02   0.00  -0.02     0.06   0.01   0.10     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3194.3719              3226.8275              3501.6385
 Red. masses --      1.1027                 1.0976                 1.0643
 Frc consts  --      6.6296                 6.7338                 7.6887
 IR Inten    --     45.4643                20.4934               393.1518
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.06  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.34   0.68   0.26     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.30   0.19  -0.42     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.10  -0.05   0.14     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.04  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.05   0.03  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.02  -0.02     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.02   0.13  -0.12     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01  -0.08  -0.04     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.06   0.80   0.50     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.06  -0.02
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.23   0.02   0.14     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.04  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.09   0.25
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.96  -0.03
                    124                    125                    126
                      A                      A                      A
 Frequencies --   3617.1352              3632.2295              3680.2110
 Red. masses --      1.0526                 1.0832                 1.0925
 Frc consts  --      8.1143                 8.4197                 8.7184
 IR Inten    --     41.2128                85.1756                67.0900
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.05  -0.03     0.00   0.00   0.00    -0.02  -0.04   0.07
    14   1     0.13   0.55  -0.29     0.00   0.00   0.00     0.16   0.68  -0.33
    15   1    -0.14   0.12   0.75     0.00   0.00   0.00     0.10  -0.12  -0.61
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.04  -0.07     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.06  -0.27   0.92     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00  -0.25  -0.01     0.00   0.00   0.00
                    127                    128                    129
                      A                      A                      A
 Frequencies --   3888.8245              3889.9303              3903.2739
 Red. masses --      1.0652                 1.0652                 1.0514
 Frc consts  --      9.4915                 9.4966                 9.4375
 IR Inten    --    240.8466               201.9454               284.0212
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.02  -0.06  -0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01  -0.04  -0.01     0.25   0.92   0.31     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01  -0.03
    34   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00  -0.01   0.01     0.00   0.00   0.00    -0.13  -0.31   0.17
    38   1     0.03   0.01   0.01     0.00   0.00   0.00     0.85   0.21   0.28
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.02   0.06   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.35  -0.92  -0.13    -0.01  -0.04  -0.01     0.01   0.04   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03   0.00
                    130                    131                    132
                      A                      A                      A
 Frequencies --   3949.6045              4031.2415              4039.0088
 Red. masses --      1.0447                 1.0774                 1.0845
 Frc consts  --      9.6015                10.3158                10.4237
 IR Inten    --    104.6856               234.2623               216.5867
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00    -0.04  -0.05   0.02     0.00   0.00   0.00
    34   8     0.00  -0.01   0.05     0.00   0.00   0.00     0.02  -0.06  -0.02
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   1    -0.17   0.64  -0.21     0.00   0.01   0.00    -0.17   0.65  -0.24
    37   1     0.00   0.00   0.00     0.28   0.77  -0.44     0.00  -0.01   0.00
    38   1     0.00   0.00   0.00     0.34   0.06   0.13    -0.01   0.00   0.00
    39   1     0.21  -0.41  -0.55     0.00   0.00   0.01    -0.20   0.38   0.55
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  8 and mass  15.99491
 Atom    35 has atomic number 17 and mass  34.96885
 Atom    36 has atomic number  1 and mass   1.00783
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  8 and mass  15.99491
 Atom    43 has atomic number  1 and mass   1.00783
 Atom    44 has atomic number  1 and mass   1.00783
 Atom    45 has atomic number  1 and mass   1.00783
 Atom    46 has atomic number  1 and mass   1.00783
 Molecular mass:   368.07754 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3860.14588********************
           X            0.99979   0.02018   0.00176
           Y           -0.02023   0.99913   0.03644
           Z           -0.00103  -0.03647   0.99933
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02244     0.00763     0.00692
 Rotational constants (GHZ):           0.46753     0.15892     0.14427
 Zero-point vibrational energy    1046137.5 (Joules/Mol)
                                  250.03287 (Kcal/Mol)
 Warning -- explicit consideration of  47 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     38.28    41.92    45.39    52.63    62.05
          (Kelvin)             70.77    91.75    98.30   105.49   125.65
                              143.84   155.27   173.66   179.50   199.47
                              204.08   233.72   251.32   271.26   279.07
                              289.58   301.16   310.62   315.20   323.22
                              339.09   359.81   382.97   396.23   406.73
                              420.42   430.53   456.18   478.21   520.84
                              536.75   570.09   573.11   644.86   655.39
                              670.48   691.27   711.77   784.13   800.65
                              813.58   865.84   895.32   943.64   952.06
                             1044.53  1090.83  1102.00  1122.79  1278.16
                             1279.56  1328.54  1332.49  1398.49  1398.83
                             1426.53  1446.56  1463.28  1465.65  1588.92
                             1593.00  1653.28  1674.20  1711.72  1717.28
                             1730.20  1772.69  1776.26  1816.45  1820.13
                             1830.43  1861.01  1875.27  1933.60  1978.77
                             2011.37  2021.11  2044.41  2063.22  2067.74
                             2080.24  2098.80  2109.28  2123.22  2131.59
                             2153.79  2177.94  2198.54  2209.24  2218.87
                             2221.40  2229.49  2231.17  2240.90  2250.69
                             2387.60  2419.40  2459.21  2494.43  2604.24
                             2608.94  4475.22  4477.29  4478.50  4486.82
                             4489.08  4523.98  4524.99  4563.39  4566.44
                             4572.83  4577.87  4583.99  4593.14  4593.98
                             4595.98  4642.68  5038.07  5204.24  5225.96
                             5295.00  5595.14  5596.74  5615.93  5682.59
                             5800.05  5811.23
 
 Zero-point correction=                           0.398453 (Hartree/Particle)
 Thermal correction to Energy=                    0.427677
 Thermal correction to Enthalpy=                  0.428621
 Thermal correction to Gibbs Free Energy=         0.336147
 Sum of electronic and zero-point Energies=          -3057.564206
 Sum of electronic and thermal Energies=             -3057.534981
 Sum of electronic and thermal Enthalpies=           -3057.534037
 Sum of electronic and thermal Free Energies=        -3057.626511
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  268.372            100.999            194.628
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.602
 Rotational               0.889              2.981             34.660
 Vibrational            266.594             95.038            114.988
 Vibration     1          0.593              1.984              6.068
 Vibration     2          0.593              1.984              5.887
 Vibration     3          0.594              1.983              5.730
 Vibration     4          0.594              1.982              5.436
 Vibration     5          0.595              1.980              5.110
 Vibration     6          0.595              1.978              4.850
 Vibration     7          0.597              1.972              4.337
 Vibration     8          0.598              1.969              4.201
 Vibration     9          0.599              1.967              4.062
 Vibration    10          0.601              1.958              3.719
 Vibration    11          0.604              1.949              3.455
 Vibration    12          0.606              1.943              3.306
 Vibration    13          0.609              1.932              3.089
 Vibration    14          0.610              1.928              3.025
 Vibration    15          0.614              1.915              2.823
 Vibration    16          0.615              1.911              2.779
 Vibration    17          0.623              1.888              2.521
 Vibration    18          0.627              1.874              2.385
 Vibration    19          0.633              1.856              2.242
 Vibration    20          0.635              1.848              2.190
 Vibration    21          0.638              1.838              2.121
 Vibration    22          0.642              1.827              2.050
 Vibration    23          0.645              1.817              1.993
 Vibration    24          0.647              1.812              1.967
 Vibration    25          0.649              1.804              1.921
 Vibration    26          0.655              1.786              1.835
 Vibration    27          0.663              1.763              1.730
 Vibration    28          0.672              1.735              1.621
 Vibration    29          0.677              1.719              1.562
 Vibration    30          0.682              1.706              1.517
 Vibration    31          0.688              1.688              1.461
 Vibration    32          0.692              1.675              1.421
 Vibration    33          0.704              1.641              1.325
 Vibration    34          0.714              1.611              1.249
 Vibration    35          0.736              1.551              1.113
 Vibration    36          0.744              1.527              1.067
 Vibration    37          0.763              1.478              0.977
 Vibration    38          0.765              1.474              0.969
 Vibration    39          0.807              1.365              0.801
 Vibration    40          0.814              1.349              0.779
 Vibration    41          0.823              1.325              0.749
 Vibration    42          0.837              1.293              0.709
 Vibration    43          0.850              1.262              0.672
 Vibration    44          0.900              1.151              0.555
 Vibration    45          0.912              1.126              0.531
 Vibration    46          0.921              1.106              0.513
 Vibration    47          0.960              1.028              0.447
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.241729-154       -154.616671       -356.018041
 Total V=0       0.455490D+29         28.658479         65.988586
 Vib (Bot)       0.519452-170       -170.284454       -392.094446
 Vib (Bot)    1  0.778278D+01          0.891135          2.051914
 Vib (Bot)    2  0.710681D+01          0.851675          1.961053
 Vib (Bot)    3  0.656230D+01          0.817056          1.881342
 Vib (Bot)    4  0.565787D+01          0.752653          1.733048
 Vib (Bot)    5  0.479662D+01          0.680936          1.567912
 Vib (Bot)    6  0.420312D+01          0.623572          1.435827
 Vib (Bot)    7  0.323672D+01          0.510105          1.174561
 Vib (Bot)    8  0.301950D+01          0.479935          1.105091
 Vib (Bot)    9  0.281165D+01          0.448961          1.033771
 Vib (Bot)   10  0.235536D+01          0.372057          0.856693
 Vib (Bot)   11  0.205279D+01          0.312344          0.719200
 Vib (Bot)   12  0.189863D+01          0.278440          0.641132
 Vib (Bot)   13  0.169283D+01          0.228614          0.526402
 Vib (Bot)   14  0.163621D+01          0.213840          0.492385
 Vib (Bot)   15  0.146720D+01          0.166488          0.383353
 Vib (Bot)   16  0.143285D+01          0.156200          0.359664
 Vib (Bot)   17  0.124357D+01          0.094669          0.217982
 Vib (Bot)   18  0.115193D+01          0.061426          0.141440
 Vib (Bot)   19  0.106212D+01          0.026172          0.060263
 Vib (Bot)   20  0.103036D+01          0.012990          0.029911
 Vib (Bot)   21  0.990214D+00         -0.004271         -0.009835
 Vib (Bot)   22  0.949150D+00         -0.022665         -0.052188
 Vib (Bot)   23  0.917768D+00         -0.037267         -0.085811
 Vib (Bot)   24  0.903253D+00         -0.044191         -0.101753
 Vib (Bot)   25  0.878780D+00         -0.056120         -0.129221
 Vib (Bot)   26  0.833615D+00         -0.079035         -0.181984
 Vib (Bot)   27  0.780397D+00         -0.107684         -0.247953
 Vib (Bot)   28  0.727476D+00         -0.138181         -0.318175
 Vib (Bot)   29  0.699815D+00         -0.155016         -0.356939
 Vib (Bot)   30  0.679138D+00         -0.168042         -0.386931
 Vib (Bot)   31  0.653648D+00         -0.184656         -0.425187
 Vib (Bot)   32  0.635818D+00         -0.196667         -0.452844
 Vib (Bot)   33  0.593933D+00         -0.226263         -0.520989
 Vib (Bot)   34  0.561342D+00         -0.250772         -0.577424
 Vib (Bot)   35  0.505649D+00         -0.296151         -0.681913
 Vib (Bot)   36  0.486997D+00         -0.312474         -0.719498
 Vib (Bot)   37  0.451065D+00         -0.345761         -0.796145
 Vib (Bot)   38  0.448006D+00         -0.348716         -0.802949
 Vib (Bot)   39  0.383174D+00         -0.416604         -0.959267
 Vib (Bot)   40  0.374774D+00         -0.426230         -0.981431
 Vib (Bot)   41  0.363171D+00         -0.439889         -1.012882
 Vib (Bot)   42  0.347959D+00         -0.458472         -1.055670
 Vib (Bot)   43  0.333785D+00         -0.476533         -1.097258
 Vib (Bot)   44  0.289332D+00         -0.538603         -1.240179
 Vib (Bot)   45  0.280252D+00         -0.552452         -1.272067
 Vib (Bot)   46  0.273393D+00         -0.563212         -1.296843
 Vib (Bot)   47  0.247669D+00         -0.606128         -1.395661
 Vib (V=0)       0.978802D+13         12.990695         29.912181
 Vib (V=0)    1  0.829882D+01          0.919017          2.116114
 Vib (V=0)    2  0.762437D+01          0.882204          2.031350
 Vib (V=0)    3  0.708133D+01          0.850115          1.957461
 Vib (V=0)    4  0.617992D+01          0.790983          1.821306
 Vib (V=0)    5  0.532261D+01          0.726125          1.671964
 Vib (V=0)    6  0.473275D+01          0.675114          1.554507
 Vib (V=0)    7  0.377511D+01          0.576930          1.328430
 Vib (V=0)    8  0.356062D+01          0.551525          1.269934
 Vib (V=0)    9  0.335576D+01          0.525791          1.210678
 Vib (V=0)   10  0.290784D+01          0.463571          1.067412
 Vib (V=0)   11  0.261280D+01          0.417107          0.960424
 Vib (V=0)   12  0.246336D+01          0.391528          0.901527
 Vib (V=0)   13  0.226513D+01          0.355093          0.817631
 Vib (V=0)   14  0.221091D+01          0.344570          0.793402
 Vib (V=0)   15  0.205005D+01          0.311765          0.717866
 Vib (V=0)   16  0.201758D+01          0.304831          0.701899
 Vib (V=0)   17  0.184032D+01          0.264893          0.609939
 Vib (V=0)   18  0.175576D+01          0.244466          0.562904
 Vib (V=0)   19  0.167392D+01          0.223735          0.515169
 Vib (V=0)   20  0.164527D+01          0.216238          0.497906
 Vib (V=0)   21  0.160929D+01          0.206634          0.475793
 Vib (V=0)   22  0.157279D+01          0.196672          0.452853
 Vib (V=0)   23  0.154513D+01          0.188965          0.435108
 Vib (V=0)   24  0.153241D+01          0.185374          0.426840
 Vib (V=0)   25  0.151107D+01          0.179283          0.412815
 Vib (V=0)   26  0.147207D+01          0.167927          0.386667
 Vib (V=0)   27  0.142683D+01          0.154373          0.355457
 Vib (V=0)   28  0.138273D+01          0.140739          0.324063
 Vib (V=0)   29  0.136008D+01          0.133565          0.307545
 Vib (V=0)   30  0.134334D+01          0.128187          0.295162
 Vib (V=0)   31  0.132296D+01          0.121545          0.279868
 Vib (V=0)   32  0.130887D+01          0.116895          0.269161
 Vib (V=0)   33  0.127637D+01          0.105978          0.244023
 Vib (V=0)   34  0.125173D+01          0.097512          0.224531
 Vib (V=0)   35  0.121111D+01          0.083184          0.191539
 Vib (V=0)   36  0.119797D+01          0.078447          0.180631
 Vib (V=0)   37  0.117339D+01          0.069444          0.159900
 Vib (V=0)   38  0.117135D+01          0.068686          0.158156
 Vib (V=0)   39  0.112994D+01          0.053055          0.122163
 Vib (V=0)   40  0.112486D+01          0.051100          0.117663
 Vib (V=0)   41  0.111797D+01          0.048432          0.111519
 Vib (V=0)   42  0.110916D+01          0.044994          0.103603
 Vib (V=0)   43  0.110118D+01          0.041857          0.096379
 Vib (V=0)   44  0.107768D+01          0.032489          0.074810
 Vib (V=0)   45  0.107318D+01          0.030675          0.070631
 Vib (V=0)   46  0.106986D+01          0.029328          0.067531
 Vib (V=0)   47  0.105798D+01          0.024477          0.056360
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.277565D+09          8.443364         19.441565
 Rotational      0.838281D+07          6.923389         15.941693
 
                                                      Val_SS_Trans_Neu_CuCl_H2O
                                                             IR Spectrum
 
 44333333333333333333333333111111111111111111111111111111111111111111111                                                             
 00998866652111111111111111887766555555555444444444433332222222111111000999998877776666555444443333332222222222221111111111          
 335098831029998877744211111130856555443219876543320974097663309964001109772288865265206549865499763199876532110098764322008766443322
 910309027274326284254093203049294810426847266967415854332525234049749751226398068626225655066886322792356065969149522951807384937297
 
 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
 XXXXXX X X     X          XX XXX        XX              XXX  XXX  XX          XXXX XX     X X       X  X     X     XX               
 XX XXX   X                XX  X          X              XXX  X    X             X   X       X       X        X                      
 XX XXX   X                XX                            XXX  X                              X                                       
 XX X X   X                XX                              X                                                                         
    X     X                XX                              X                                                                         
          X                XX                              X                                                                         
          X                XX                                                                                                        
          X                XX                                                                                                        
                           XX                                                                                                        
                           XX                                                                                                        
                           XX                                                                                                        
                           XX                                                                                                        
                           XX                                                                                                        
                           XX                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
                            X                                                                                                        
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000563   -0.000002863    0.000000993
      2        6           0.000000309   -0.000002518    0.000001099
      3        6          -0.000000649   -0.000003033    0.000002326
      4        1          -0.000001475   -0.000002442    0.000002852
      5        1          -0.000000729   -0.000002859    0.000002309
      6        1          -0.000000465   -0.000004163    0.000002767
      7        6           0.000001393   -0.000003255    0.000000345
      8        1           0.000002100   -0.000002924   -0.000000545
      9        1           0.000001659   -0.000004417    0.000000713
     10        1           0.000001243   -0.000002992    0.000000359
     11        6          -0.000000446   -0.000002383    0.000001865
     12        8          -0.000001043   -0.000001165    0.000001671
     13        7           0.000001106   -0.000002138   -0.000000333
     14        1           0.000001653   -0.000001801   -0.000000721
     15        1           0.000001829   -0.000002549   -0.000000338
     16       29           0.000000336   -0.000000088   -0.000000220
     17        1          -0.000000007    0.000004261   -0.000002329
     18        1          -0.000001958    0.000004189   -0.000000293
     19        1          -0.000001926    0.000003459    0.000000073
     20        6          -0.000001589    0.000004130   -0.000000627
     21        6          -0.000000300    0.000003583   -0.000001679
     22        1          -0.000000179    0.000003104   -0.000001513
     23        6           0.000000134    0.000003728   -0.000002184
     24        1           0.000001051    0.000003354   -0.000002918
     25        8           0.000002096    0.000002153   -0.000003318
     26        6           0.000000181    0.000002047   -0.000001320
     27        1          -0.000001911    0.000005208   -0.000000897
     28        7          -0.000000427    0.000001756   -0.000000254
     29        6           0.000001408    0.000001562   -0.000002262
     30        8           0.000001847    0.000000590   -0.000002182
     31        1           0.000002832    0.000001802   -0.000003888
     32        1          -0.000000194    0.000004837   -0.000002446
     33        8          -0.000002493    0.000000942    0.000002040
     34        8           0.000000984   -0.000001625   -0.000001857
     35       17           0.000000186    0.000001274   -0.000000664
     36        1           0.000000616   -0.000002739    0.000001704
     37        1          -0.000002873    0.000000758    0.000002517
     38        1          -0.000002208    0.000000022    0.000002237
     39        1           0.000000891   -0.000000424   -0.000000203
     40        1           0.000000032   -0.000001371    0.000000718
     41        1           0.000000949   -0.000003948    0.000001194
     42        8          -0.000001053   -0.000003338    0.000002915
     43        1          -0.000001742   -0.000003032    0.000003433
     44        1           0.000000152    0.000001284   -0.000000855
     45        1          -0.000000705    0.000002456   -0.000000635
     46        1          -0.000001175    0.000001569    0.000000353
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005208 RMS     0.000002089
 Red2BG is reusing G-inverse.
 Leave Link  716 at Sat Jun 12 15:48:56 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0327\Freq\UBHandHLYP\6-311++G(d,p)\C10H26Cl1Cu1N2O6(1
 +,2)\ACF6\12-Jun-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_SS_Trans_
 Neu_CuCl_H2O\\1,2\C,3.0298525065,0.1601125336,-0.7900478064\C,3.909146
 8527,0.5209920701,0.4317883047\C,4.9327275668,-0.5539703834,0.77925856
 03\H,4.4703970035,-1.4832694957,1.0928377047\H,5.5475364758,-0.2022618
 979,1.6008302154\H,5.5875504949,-0.767523245,-0.0606803855\C,4.6187672
 292,1.8494197332,0.1806153079\H,3.9399803819,2.6643031598,-0.050961741
 5\H,5.3229143421,1.7581092028,-0.6422764436\H,5.1730198667,2.139063865
 1,1.066934898\C,2.5146129556,-1.2588919265,-0.7210305397\O,1.425659991
 8,-1.5471028691,-0.2813301587\N,1.8641099559,1.0640653823,-0.883075973
 6\H,2.0733977106,1.9345774536,-0.4208253824\H,1.6905645949,1.292429356
 ,-1.8500541603\Cu,0.121731562,0.3575917334,-0.1018240568\H,-4.28932534
 96,0.5761843715,1.2781081691\H,-3.409688221,-1.5992194911,2.0547761238
 \H,-3.95025792,-2.3687952183,0.5672392206\C,-4.1442931059,-1.552268698
 7,1.258854911\C,-4.1555131084,-0.2076430594,0.5351968062\H,-5.24786917
 19,-0.9849988586,-1.1580404714\C,-5.3338608625,-0.1754048932,-0.436640
 0079\H,-5.4025122895,0.7579157009,-0.9781531718\O,-3.6079114678,2.2368
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    WHAT WE HAVE LEARNED
 IS LIKE A HANDFUL OF EARTH;
  WHAT WE HAVE YET TO LEARN
   IS LIKE THE WHOLE WORLD.

         -- AVVAYIAR
 Job cpu time:      16 days 23 hours 25 minutes 50.6 seconds.
 File lengths (MBytes):  RWF=   4000 Int=      0 D2E=      0 Chk=     58 Scr=      2
 Normal termination of Gaussian 09 at Sat Jun 12 15:48:57 2021.
